2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile

C13H16F2N2O — CID 107934321

IUPAC2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile
SMILESN#Cc1ccc(NCCCCCCO)c(F)c1F
InChIInChI=1S/C13H16F2N2O/c14-12-10(9-16)5-6-11(13(12)15)17-7-3-1-2-4-8-18/h5-6,17-18H,1-4,7-8H2
InChIKeyPJSKFFUOCJIVQX-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.80
Rot. Bonds7

About 2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile

2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile (PubChem CID 107934321) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile
PubChem CID107934321
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile
SMILESN#Cc1ccc(NCCCCCCO)c(F)c1F
InChIInChI=1S/C13H16F2N2O/c14-12-10(9-16)5-6-11(13(12)15)17-7-3-1-2-4-8-18/h5-6,17-18H,1-4,7-8H2
InChIKeyPJSKFFUOCJIVQX-UHFFFAOYSA-N
XLogP2.80
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-2,3-difluoroanilino)ethylurea
CID 107934087
3-(2,3,4-trifluoroanilino)propan-1-ol
CID 19609283
2,3-difluoro-4-(2-phenylethylamino)benzonitrile
CID 107933230
4-[2-(3,5-difluorophenyl)ethylamino]-2,3-difluorobenzonitrile
CID 107933737
2-fluoro-6-(5-hydroxypentylamino)benzonitrile
CID 62227529
2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
CID 107933287
4-(3-hydroxypropylamino)naphthalene-1-carbonitrile
CID 11148845
4-(2-chloroprop-2-enylamino)-2,3-difluorobenzonitrile
CID 107934150
2-(4-cyano-2,3-difluoroanilino)-N-methylethanesulfonamide
CID 114175359
5-(2-fluoroanilino)pentan-1-ol
CID 62227332
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile (CID 107934321) is 2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile is N#Cc1ccc(NCCCCCCO)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile?
The InChIKey is PJSKFFUOCJIVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c14-12-10(9-16)5-6-11(13(12)15)17-7-3-1-2-4-8-18/h5-6,17-18H,1-4,7-8H2.
What are the key properties of 2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile?
2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile has a molecular weight of 254.28 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile is sourced from PubChem (CID 107934321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).