3-(2-chloro-4,6-difluoroanilino)propanenitrile

C9H7ClF2N2 — CID 83081189

IUPAC3-(2-chloro-4,6-difluoroanilino)propanenitrile
SMILESN#CCCNc1c(F)cc(F)cc1Cl
InChIInChI=1S/C9H7ClF2N2/c10-7-4-6(11)5-8(12)9(7)14-3-1-2-13/h4-5,14H,1,3H2
InChIKeyNLQGLFGRCPGJKL-UHFFFAOYSA-N
MW216.62 g/mol
LogP2.94
Rot. Bonds3

About 3-(2-chloro-4,6-difluoroanilino)propanenitrile

3-(2-chloro-4,6-difluoroanilino)propanenitrile (PubChem CID 83081189) has the molecular formula C9H7ClF2N2 and a molecular weight of 216.62 g/mol. Its IUPAC name is 3-(2-chloro-4,6-difluoroanilino)propanenitrile.

Molecular Properties

Compound Name3-(2-chloro-4,6-difluoroanilino)propanenitrile
PubChem CID83081189
Molecular FormulaC9H7ClF2N2
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name3-(2-chloro-4,6-difluoroanilino)propanenitrile
SMILESN#CCCNc1c(F)cc(F)cc1Cl
InChIInChI=1S/C9H7ClF2N2/c10-7-4-6(11)5-8(12)9(7)14-3-1-2-13/h4-5,14H,1,3H2
InChIKeyNLQGLFGRCPGJKL-UHFFFAOYSA-N
XLogP2.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4,6-difluoro-N-(2-fluoroethyl)aniline
CID 83081590
N'-(2-chloro-4,6-difluorophenyl)ethane-1,2-diamine
CID 130589041
4-(2-chloro-4,6-difluoroanilino)butan-1-ol
CID 83081105
N-[2-(2-chloro-4,6-difluoroanilino)ethyl]acetamide
CID 107529852
2-chloro-4,6-difluoro-N-(3-methylsulfonylpropyl)aniline
CID 82889250
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4,6-difluoroaniline
CID 83081309
6-(2-chloro-4,6-difluoroanilino)hexanoic acid
CID 83082133
2-chloro-4,6-difluoro-N-(3-phenoxypropyl)aniline
CID 83088365
2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline
CID 83087178
2-chloro-4,6-difluoro-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 83073516
6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 106709544
2-(2-chloro-4,6-difluorophenyl)acetonitrile
CID 119020113

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,6-difluoroanilino)propanenitrile?
The IUPAC name of 3-(2-chloro-4,6-difluoroanilino)propanenitrile (CID 83081189) is 3-(2-chloro-4,6-difluoroanilino)propanenitrile.
What is the SMILES notation for 3-(2-chloro-4,6-difluoroanilino)propanenitrile?
The canonical SMILES for 3-(2-chloro-4,6-difluoroanilino)propanenitrile is N#CCCNc1c(F)cc(F)cc1Cl.
What is the InChIKey of 3-(2-chloro-4,6-difluoroanilino)propanenitrile?
The InChIKey is NLQGLFGRCPGJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2/c10-7-4-6(11)5-8(12)9(7)14-3-1-2-13/h4-5,14H,1,3H2.
What are the key properties of 3-(2-chloro-4,6-difluoroanilino)propanenitrile?
3-(2-chloro-4,6-difluoroanilino)propanenitrile has a molecular weight of 216.62 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,6-difluoroanilino)propanenitrile is sourced from PubChem (CID 83081189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).