2-[4-(3,3-difluorobutyl)phenyl]ethanamine

C12H17F2N — CID 84679777

IUPAC2-[4-(3,3-difluorobutyl)phenyl]ethanamine
SMILESCC(F)(F)CCc1ccc(CCN)cc1
InChIInChI=1S/C12H17F2N/c1-12(13,14)8-6-10-2-4-11(5-3-10)7-9-15/h2-5H,6-9,15H2,1H3
InChIKeyMZBYYSDBNNLINT-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.78
Rot. Bonds5

About 2-[4-(3,3-difluorobutyl)phenyl]ethanamine

2-[4-(3,3-difluorobutyl)phenyl]ethanamine (PubChem CID 84679777) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 2-[4-(3,3-difluorobutyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(3,3-difluorobutyl)phenyl]ethanamine
PubChem CID84679777
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name2-[4-(3,3-difluorobutyl)phenyl]ethanamine
SMILESCC(F)(F)CCc1ccc(CCN)cc1
InChIInChI=1S/C12H17F2N/c1-12(13,14)8-6-10-2-4-11(5-3-10)7-9-15/h2-5H,6-9,15H2,1H3
InChIKeyMZBYYSDBNNLINT-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3,3-difluorobutyl)phenol
CID 84660566
1-bromo-4-(3,3-difluorobutyl)benzene
CID 84706880
4-(2-aminoethyl)-N-(2,2-difluoropropyl)aniline
CID 84680353
2-[4-(2-aminoethyl)phenyl]ethanamine;hydroiodide
CID 175484243
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
1-(3,3-difluorobutyl)-4-(difluoromethoxy)benzene
CID 142625431
3,3-dimethyl-5-(4-propylphenyl)pentan-1-amine
CID 65300566
2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine
CID 170059599
4-[4-(2,2-difluoropropyl)phenyl]butan-1-amine
CID 117327291
[4-(3,3,3-trifluoropropyl)phenyl]methanamine
CID 126844791
4-(4-bromophenyl)-2-fluoro-2-methylbutan-1-amine
CID 84729556
2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine
CID 116992235

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluorobutyl)phenyl]ethanamine?
The IUPAC name of 2-[4-(3,3-difluorobutyl)phenyl]ethanamine (CID 84679777) is 2-[4-(3,3-difluorobutyl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(3,3-difluorobutyl)phenyl]ethanamine?
The canonical SMILES for 2-[4-(3,3-difluorobutyl)phenyl]ethanamine is CC(F)(F)CCc1ccc(CCN)cc1.
What is the InChIKey of 2-[4-(3,3-difluorobutyl)phenyl]ethanamine?
The InChIKey is MZBYYSDBNNLINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-12(13,14)8-6-10-2-4-11(5-3-10)7-9-15/h2-5H,6-9,15H2,1H3.
What are the key properties of 2-[4-(3,3-difluorobutyl)phenyl]ethanamine?
2-[4-(3,3-difluorobutyl)phenyl]ethanamine has a molecular weight of 213.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluorobutyl)phenyl]ethanamine is sourced from PubChem (CID 84679777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).