3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile — IUPAC name, SMILES, InChIKey & properties

Name: 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile

3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile (PubChem CID 159745942) has the molecular formula C108H126BrCl4F5N10 and a molecular weight of 1880.97 g/mol. Its IUPAC name is 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile.

Molecular Properties

Compound Name	3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile
PubChem CID	159745942
Molecular Formula	C108H126BrCl4F5N10
Molecular Weight	1880.97 g/mol
Exact Mass	1876.80
IUPAC Name	3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile
SMILES	CC(C)(C)c1cccc(-c2cc(F)c(F)cc2Cl)c1F.CC(C)(C)c1cccc(-c2cccc(Cl)c2)c1F.CC(C)(C)c1cccc(-c2ccccc2Cl)n1.CC(C)(C)c1cccc(-c2cn[nH]c2)n1.CC(C)(C)c1cccc(C#N)n1.CC(C)(C)c1cccc(C2CC2)n1.CC(C)(C)c1cccc(Cl)n1.CC(C)(C)c1cccc(F)n1.CC(C)(C)c1cncc(Br)c1
InChI	InChI=1S/C16H14ClF3.C16H16ClF.C15H16ClN.C12H15N3.C12H17N.C10H12N2.C9H12BrN.C9H12ClN.C9H12FN/c1-16(2,3)11-6-4-5-9(15(11)20)10-7-13(18)14(19)8-12(10)17;1-16(2,3)14-9-5-8-13(15(14)18)11-6-4-7-12(17)10-11;1-15(2,3)14-10-6-9-13(17-14)11-7-4-5-8-12(11)16;1-12(2,3)11-6-4-5-10(15-11)9-7-13-14-8-9;1-12(2,3)11-6-4-5-10(13-11)9-7-8-9;1-10(2,3)9-6-4-5-8(7-11)12-9;1-9(2,3)7-4-8(10)6-11-5-7;21-9(2,3)7-5-4-6-8(10)11-7/h4-8H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,13,14);4-6,9H,7-8H2,1-3H3;4-6H,1-3H3;34-6H,1-3H3
InChIKey	NDAULLRNBINQHI-UHFFFAOYSA-N
XLogP	32.83
TPSA	142.70 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1880.97
LogP ≤ 5	32.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile?

The IUPAC name of 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile (CID 159745942) is 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile.

What is the SMILES notation for 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile?

The canonical SMILES for 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile is CC(C)(C)c1cccc(-c2cc(F)c(F)cc2Cl)c1F.CC(C)(C)c1cccc(-c2cccc(Cl)c2)c1F.CC(C)(C)c1cccc(-c2ccccc2Cl)n1.CC(C)(C)c1cccc(-c2cn[nH]c2)n1.CC(C)(C)c1cccc(C#N)n1.CC(C)(C)c1cccc(C2CC2)n1.CC(C)(C)c1cccc(Cl)n1.CC(C)(C)c1cccc(F)n1.CC(C)(C)c1cncc(Br)c1.

What is the InChIKey of 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile?

The InChIKey is NDAULLRNBINQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3.C16H16ClF.C15H16ClN.C12H15N3.C12H17N.C10H12N2.C9H12BrN.C9H12ClN.C9H12FN/c1-16(2,3)11-6-4-5-9(15(11)20)10-7-13(18)14(19)8-12(10)17;1-16(2,3)14-9-5-8-13(15(14)18)11-6-4-7-12(17)10-11;1-15(2,3)14-10-6-9-13(17-14)11-7-4-5-8-12(11)16;1-12(2,3)11-6-4-5-10(15-11)9-7-13-14-8-9;1-12(2,3)11-6-4-5-10(13-11)9-7-8-9;1-10(2,3)9-6-4-5-8(7-11)12-9;1-9(2,3)7-4-8(10)6-11-5-7;2*1-9(2,3)7-5-4-6-8(10)11-7/h4-8H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,13,14);4-6,9H,7-8H2,1-3H3;4-6H,1-3H3;3*4-6H,1-3H3.

What are the key properties of 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile?

Where does this data come from?

All data for 3-bromo-5-tert-butylpyridine;1-tert-butyl-3-(3-chlorophenyl)-2-fluorobenzene;2-tert-butyl-6-(2-chlorophenyl)pyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-6-fluoropyridine;2-tert-butyl-6-(1H-pyrazol-4-yl)pyridine;6-tert-butylpyridine-2-carbonitrile is sourced from PubChem (CID 159745942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).