2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine

C13H19F2N — CID 116992501

IUPAC2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine
SMILESCCC(CNC)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C13H19F2N/c1-4-10(9-16-3)11-6-5-7-12(8-11)13(2,14)15/h5-8,10,16H,4,9H2,1-3H3
InChIKeyZLJDBOLKEMTTSX-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.51
Rot. Bonds5

About 2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine

2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine (PubChem CID 116992501) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine
PubChem CID116992501
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine
SMILESCCC(CNC)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C13H19F2N/c1-4-10(9-16-3)11-6-5-7-12(8-11)13(2,14)15/h5-8,10,16H,4,9H2,1-3H3
InChIKeyZLJDBOLKEMTTSX-UHFFFAOYSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol
CID 116992734
2-ethoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 53276238
1-heptan-3-yl-3-(trifluoromethyl)benzene
CID 132500569
(2S)-2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 44562793
N,5,5-trimethyl-2-(3-methylphenyl)hexan-1-amine
CID 79417284
2-(3,4-dichlorophenyl)-N-methylbutan-1-amine
CID 23202154
3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine
CID 116992431
1-tert-butyl-3-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326642
N-methyl-2-(4-methylphenyl)butan-1-amine
CID 64984808
3-(4-fluorophenyl)-N-methyl-2-(3-methylphenyl)propan-1-amine
CID 79417911
N-methyl-2-(3-methylphenyl)-3-trimethylsilylpropan-1-amine
CID 106323720
2-(3-ethylphenyl)-N'-methylpropane-1,3-diamine
CID 20546137

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine?
The IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine (CID 116992501) is 2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine is CCC(CNC)c1cccc(C(C)(F)F)c1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine?
The InChIKey is ZLJDBOLKEMTTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-4-10(9-16-3)11-6-5-7-12(8-11)13(2,14)15/h5-8,10,16H,4,9H2,1-3H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine?
2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine has a molecular weight of 227.30 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)phenyl]-N-methylbutan-1-amine is sourced from PubChem (CID 116992501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).