3-[3-(difluoromethyl)anilino]propanenitrile

C10H10F2N2 — CID 130770781

IUPAC3-[3-(difluoromethyl)anilino]propanenitrile
SMILESN#CCCNc1cccc(C(F)F)c1
InChIInChI=1S/C10H10F2N2/c11-10(12)8-3-1-4-9(7-8)14-6-2-5-13/h1,3-4,7,10,14H,2,6H2
InChIKeyDFIAGXLXTRXWJD-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.95
Rot. Bonds4

About 3-[3-(difluoromethyl)anilino]propanenitrile

3-[3-(difluoromethyl)anilino]propanenitrile (PubChem CID 130770781) has the molecular formula C10H10F2N2 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[3-(difluoromethyl)anilino]propanenitrile
PubChem CID130770781
Molecular FormulaC10H10F2N2
Molecular Weight196.20 g/mol
Exact Mass196.08
IUPAC Name3-[3-(difluoromethyl)anilino]propanenitrile
SMILESN#CCCNc1cccc(C(F)F)c1
InChIInChI=1S/C10H10F2N2/c11-10(12)8-3-1-4-9(7-8)14-6-2-5-13/h1,3-4,7,10,14H,2,6H2
InChIKeyDFIAGXLXTRXWJD-UHFFFAOYSA-N
XLogP2.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.95
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

1-(3-(Trifluoromethyl)phenyl)piperazine
CID 4296
N-ethyl-3-methylaniline
CID 7603
3-Anilinopropionitrile
CID 14100
Benzylaniline
CID 66028
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
3-(Ethyl(3-methylphenyl)amino)propanenitrile
CID 67363
TFMPP hydrochloride
CID 3084246
N-(3-Methylphenyl)benzenemethanamine
CID 222281
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
Benzenamine, N-ethyl-2-methyl-
CID 7201
2-(Pyrrolidin-1-yl)-5-(trifluoromethyl)aniline
CID 518751
3-Fluoro-4-piperazin-1-yl-benzonitrile
CID 596113

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)anilino]propanenitrile?
The IUPAC name of 3-[3-(difluoromethyl)anilino]propanenitrile (CID 130770781) is 3-[3-(difluoromethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[3-(difluoromethyl)anilino]propanenitrile?
The canonical SMILES for 3-[3-(difluoromethyl)anilino]propanenitrile is N#CCCNc1cccc(C(F)F)c1.
What is the InChIKey of 3-[3-(difluoromethyl)anilino]propanenitrile?
The InChIKey is DFIAGXLXTRXWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2/c11-10(12)8-3-1-4-9(7-8)14-6-2-5-13/h1,3-4,7,10,14H,2,6H2.
What are the key properties of 3-[3-(difluoromethyl)anilino]propanenitrile?
3-[3-(difluoromethyl)anilino]propanenitrile has a molecular weight of 196.20 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)anilino]propanenitrile is sourced from PubChem (CID 130770781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).