3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile

C32H31Cl3F2N6 — CID 167697189

IUPAC3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile
SMILESCC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(Nc2nc(Cl)c(C#N)cc2F)c1.N#Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C16H15ClFN3.C10H15N.C6HCl2FN2/c1-16(2,3)11-5-4-6-12(8-11)20-15-13(18)7-10(9-19)14(17)21-15;1-10(2,3)8-5-4-6-9(11)7-8;7-5-3(2-10)1-4(9)6(8)11-5/h4-8H,1-3H3,(H,20,21);4-7H,11H2,1-3H3;1H
InChIKeyXVHMAAHZQGLDIM-UHFFFAOYSA-N
MW644.00 g/mol
LogP9.75
Rot. Bonds2

About 3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile

3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile (PubChem CID 167697189) has the molecular formula C32H31Cl3F2N6 and a molecular weight of 644.00 g/mol. Its IUPAC name is 3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile
PubChem CID167697189
Molecular FormulaC32H31Cl3F2N6
Molecular Weight644.00 g/mol
Exact Mass642.16
IUPAC Name3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile
SMILESCC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(Nc2nc(Cl)c(C#N)cc2F)c1.N#Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C16H15ClFN3.C10H15N.C6HCl2FN2/c1-16(2,3)11-5-4-6-12(8-11)20-15-13(18)7-10(9-19)14(17)21-15;1-10(2,3)8-5-4-6-9(11)7-8;7-5-3(2-10)1-4(9)6(8)11-5/h4-8H,1-3H3,(H,20,21);4-7H,11H2,1-3H3;1H
InChIKeyXVHMAAHZQGLDIM-UHFFFAOYSA-N
XLogP9.75
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.00
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile (CID 167697189) is 3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile is CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(Nc2nc(Cl)c(C#N)cc2F)c1.N#Cc1cc(F)c(Cl)nc1Cl.
What is the InChIKey of 3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile?
The InChIKey is XVHMAAHZQGLDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3.C10H15N.C6HCl2FN2/c1-16(2,3)11-5-4-6-12(8-11)20-15-13(18)7-10(9-19)14(17)21-15;1-10(2,3)8-5-4-6-9(11)7-8;7-5-3(2-10)1-4(9)6(8)11-5/h4-8H,1-3H3,(H,20,21);4-7H,11H2,1-3H3;1H.
What are the key properties of 3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile?
3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile has a molecular weight of 644.00 g/mol, XLogP of 9.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 167697189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).