3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile

C15H13F2N3 — CID 63734977

IUPAC3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ccc(N)cc1C(F)F
InChIInChI=1S/C15H13F2N3/c1-9-2-3-10(8-18)6-14(9)20-13-5-4-11(19)7-12(13)15(16)17/h2-7,15,20H,19H2,1H3
InChIKeyZUDHGMHXXUZVLZ-UHFFFAOYSA-N
MW273.29 g/mol
LogP4.13
Rot. Bonds3

About 3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile

3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile (PubChem CID 63734977) has the molecular formula C15H13F2N3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile
PubChem CID63734977
Molecular FormulaC15H13F2N3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ccc(N)cc1C(F)F
InChIInChI=1S/C15H13F2N3/c1-9-2-3-10(8-18)6-14(9)20-13-5-4-11(19)7-12(13)15(16)17/h2-7,15,20H,19H2,1H3
InChIKeyZUDHGMHXXUZVLZ-UHFFFAOYSA-N
XLogP4.13
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-amino-2-methylanilino)benzonitrile
CID 62588662
2-(difluoromethyl)-1-N-(2,4-dimethylphenyl)benzene-1,4-diamine
CID 55231380
2-[4-amino-2-(difluoromethyl)anilino]benzonitrile
CID 55231381
4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
2-(difluoromethyl)-1-N-(4-fluoro-3-methylphenyl)benzene-1,4-diamine
CID 63735827
4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
CID 104712103
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
2-(difluoromethyl)-1-N-(2-propylphenyl)benzene-1,4-diamine
CID 63734623
4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile
CID 65455245
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 107581784

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile?
The IUPAC name of 3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile (CID 63734977) is 3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1ccc(N)cc1C(F)F.
What is the InChIKey of 3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile?
The InChIKey is ZUDHGMHXXUZVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3/c1-9-2-3-10(8-18)6-14(9)20-13-5-4-11(19)7-12(13)15(16)17/h2-7,15,20H,19H2,1H3.
What are the key properties of 3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile?
3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile has a molecular weight of 273.29 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile is sourced from PubChem (CID 63734977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).