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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Related Compounds

2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine
CID 167688048
2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile
CID 167654468
2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
CID 167542184
2-chloro-5-fluoro-6-[(6-methyl-2,3-dihydro-1H-inden-4-yl)amino]pyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;6-methyl-2,3-dihydro-1H-inden-4-amine
CID 167656589
2-chloro-6-(cyclopropylmethylamino)-5-fluoropyridine-3-carbonitrile
CID 164663167
3-tert-butylaniline;hydrobromide
CID 155928054
2-chloro-5-fluoro-6-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carbonitrile
CID 164844386
2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
CID 167585061
6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline
CID 159544629
CID 160882089
CID 160882089
3-N-(3,5-difluoro-2-pyridinyl)benzene-1,3-diamine
CID 112675515
3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 72715650

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).