(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine

C16H17BrFN — CID 81353609

IUPAC(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
SMILESCc1cc(CN[C@@H](C)c2ccc(Br)cc2)ccc1F
InChIInChI=1S/C16H17BrFN/c1-11-9-13(3-8-16(11)18)10-19-12(2)14-4-6-15(17)7-5-14/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyADSXTVVEZJZBIO-LBPRGKRZSA-N
MW322.22 g/mol
LogP4.75
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine

(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine (PubChem CID 81353609) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
PubChem CID81353609
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC Name(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
SMILESCc1cc(CN[C@@H](C)c2ccc(Br)cc2)ccc1F
InChIInChI=1S/C16H17BrFN/c1-11-9-13(3-8-16(11)18)10-19-12(2)14-4-6-15(17)7-5-14/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyADSXTVVEZJZBIO-LBPRGKRZSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163
1-(4-bromophenyl)-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 60658197
1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62121099
(1S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406046
(1R)-1-(4-bromophenyl)-N-[(4-chloro-3-fluorophenyl)methyl]ethanamine
CID 78921742
5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 106835037
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
(1S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365762
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol
CID 81359778
(1R)-N-[(3,4-dimethylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347067
1-(4-bromophenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 43181981
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81353571

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine (CID 81353609) is (1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine is Cc1cc(CN[C@@H](C)c2ccc(Br)cc2)ccc1F.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine?
The InChIKey is ADSXTVVEZJZBIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-11-9-13(3-8-16(11)18)10-19-12(2)14-4-6-15(17)7-5-14/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine?
(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine has a molecular weight of 322.22 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 81353609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).