4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile

C14H9ClF2N2 — CID 107037544

IUPAC4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C14H9ClF2N2/c15-10-1-3-11(4-2-10)19-8-12-13(16)5-9(7-18)6-14(12)17/h1-6,19H,8H2
InChIKeyWXGPWGHLQXMWKH-UHFFFAOYSA-N
MW278.69 g/mol
LogP4.10
Rot. Bonds3

About 4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile

4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107037544) has the molecular formula C14H9ClF2N2 and a molecular weight of 278.69 g/mol. Its IUPAC name is 4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
PubChem CID107037544
Molecular FormulaC14H9ClF2N2
Molecular Weight278.69 g/mol
Exact Mass278.04
IUPAC Name4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C14H9ClF2N2/c15-10-1-3-11(4-2-10)19-8-12-13(16)5-9(7-18)6-14(12)17/h1-6,19H,8H2
InChIKeyWXGPWGHLQXMWKH-UHFFFAOYSA-N
XLogP4.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464
4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107679307
4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037451
4-[(4-cyano-2,6-difluorophenyl)methylamino]benzamide
CID 107037509
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499
4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037418
4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile
CID 107143611
3,5-difluoro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 107038187
3,5-difluoro-4-[[(1-methyl-6-oxo-3-pyridinyl)amino]methyl]benzonitrile
CID 107038073
4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78981100
4-[(4-bromo-2-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037788
3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile
CID 107037928

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile (CID 107037544) is 4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(CNc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is WXGPWGHLQXMWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2/c15-10-1-3-11(4-2-10)19-8-12-13(16)5-9(7-18)6-14(12)17/h1-6,19H,8H2.
What are the key properties of 4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile?
4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 278.69 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107037544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).