3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine

C12H17F2N — CID 117304369

IUPAC3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine
SMILESCc1ccc(C(F)F)c(C(C)CCN)c1
InChIInChI=1S/C12H17F2N/c1-8-3-4-10(12(13)14)11(7-8)9(2)5-6-15/h3-4,7,9,12H,5-6,15H2,1-2H3
InChIKeyFIGSPBGBSIGBDE-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.38
Rot. Bonds4

About 3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine

3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine (PubChem CID 117304369) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine
PubChem CID117304369
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine
SMILESCc1ccc(C(F)F)c(C(C)CCN)c1
InChIInChI=1S/C12H17F2N/c1-8-3-4-10(12(13)14)11(7-8)9(2)5-6-15/h3-4,7,9,12H,5-6,15H2,1-2H3
InChIKeyFIGSPBGBSIGBDE-UHFFFAOYSA-N
XLogP3.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(2-fluoro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221484
1-(2,5-dimethylphenyl)propane-1,3-diamine
CID 116932732
3-(3-chloro-2,5-dimethylphenyl)butan-1-amine
CID 84782147
(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221661
3-(4-bromo-2-fluorophenyl)butan-1-amine
CID 117367048
3-[4-(difluoromethyl)phenyl]butan-1-amine
CID 117288660
3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine
CID 117330475
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
4-(4-aminobutan-2-yl)-3-bromophenol
CID 82622374
(1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride
CID 171221503
(1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171221516
2-amino-1-[2-(difluoromethyl)-5-methylphenyl]propan-1-one
CID 84679608

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine?
The IUPAC name of 3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine (CID 117304369) is 3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine.
What is the SMILES notation for 3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine?
The canonical SMILES for 3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine is Cc1ccc(C(F)F)c(C(C)CCN)c1.
What is the InChIKey of 3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine?
The InChIKey is FIGSPBGBSIGBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-8-3-4-10(12(13)14)11(7-8)9(2)5-6-15/h3-4,7,9,12H,5-6,15H2,1-2H3.
What are the key properties of 3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine?
3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine has a molecular weight of 213.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine is sourced from PubChem (CID 117304369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).