1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine

C16H16F3N — CID 62121099

IUPAC1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
SMILESCc1cc(CNC(C)c2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C16H16F3N/c1-10-7-12(3-5-14(10)17)9-20-11(2)13-4-6-15(18)16(19)8-13/h3-8,11,20H,9H2,1-2H3
InChIKeyPPUHJQDZDYCORI-UHFFFAOYSA-N
MW279.31 g/mol
LogP4.26
Rot. Bonds4

About 1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine

1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine (PubChem CID 62121099) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
PubChem CID62121099
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
SMILESCc1cc(CNC(C)c2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C16H16F3N/c1-10-7-12(3-5-14(10)17)9-20-11(2)13-4-6-15(18)16(19)8-13/h3-8,11,20H,9H2,1-2H3
InChIKeyPPUHJQDZDYCORI-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81353609
(1S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365762
(1S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406046
5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol
CID 107706359
1-(3,4-difluorophenyl)-N-[(2,6-dimethylphenyl)methyl]ethanamine
CID 81301146
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82878666
N-[(3-bromophenyl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 43221580
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28682654
(1R)-N-[(3,4-dimethylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347067
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371436
2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
CID 103602829
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine (CID 62121099) is 1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine is Cc1cc(CNC(C)c2ccc(F)c(F)c2)ccc1F.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine?
The InChIKey is PPUHJQDZDYCORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N/c1-10-7-12(3-5-14(10)17)9-20-11(2)13-4-6-15(18)16(19)8-13/h3-8,11,20H,9H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine?
1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine has a molecular weight of 279.31 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 62121099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).