4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine

C12H17F2N — CID 117304302

IUPAC4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine
SMILESCC(F)(F)c1ccccc1CCCCN
InChIInChI=1S/C12H17F2N/c1-12(13,14)11-8-3-2-6-10(11)7-4-5-9-15/h2-3,6,8H,4-5,7,9,15H2,1H3
InChIKeyPFIHKOBLPRYYHS-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.08
Rot. Bonds5

About 4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine

4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine (PubChem CID 117304302) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine
PubChem CID117304302
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine
SMILESCC(F)(F)c1ccccc1CCCCN
InChIInChI=1S/C12H17F2N/c1-12(13,14)11-8-3-2-6-10(11)7-4-5-9-15/h2-3,6,8H,4-5,7,9,15H2,1H3
InChIKeyPFIHKOBLPRYYHS-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[2-(1,1-difluoroethyl)phenyl]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

1-(1,1-difluoroethyl)-2-pentylbenzene
CID 143129325
3-(2-tert-butylphenyl)propan-1-amine
CID 84772141
3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]propan-1-amine
CID 84729115
3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine
CID 117304320
1-[2-[2-(1,1-difluoroethyl)phenyl]ethyl]cyclopropan-1-amine
CID 105483024
2-(2-aminoethyl)-6-(1,1-difluoroethyl)phenol
CID 84670019
5-(2-pentylphenyl)pentan-1-amine
CID 54207535
ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
CID 134444752
4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
CID 117396648
4-[8-(trifluoromethyl)quinolin-4-yl]butan-1-amine
CID 20737628
2-(2-octylphenyl)propan-2-amine;hydrobromide
CID 173314591
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine?
The IUPAC name of 4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine (CID 117304302) is 4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine?
The canonical SMILES for 4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine is CC(F)(F)c1ccccc1CCCCN.
What is the InChIKey of 4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine?
The InChIKey is PFIHKOBLPRYYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-12(13,14)11-8-3-2-6-10(11)7-4-5-9-15/h2-3,6,8H,4-5,7,9,15H2,1H3.
What are the key properties of 4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine?
4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine has a molecular weight of 213.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine is sourced from PubChem (CID 117304302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).