(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine

C16H17BrFNO — CID 81348422

IUPAC(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
SMILESCOc1ccc(CN[C@@H](C)c2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H17BrFNO/c1-11(13-4-6-14(18)7-5-13)19-10-12-3-8-16(20-2)15(17)9-12/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyBTRGHARBVGCQSI-NSHDSACASA-N
MW338.22 g/mol
LogP4.45
Rot. Bonds5

About (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine

(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine (PubChem CID 81348422) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
PubChem CID81348422
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
SMILESCOc1ccc(CN[C@@H](C)c2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H17BrFNO/c1-11(13-4-6-14(18)7-5-13)19-10-12-3-8-16(20-2)15(17)9-12/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyBTRGHARBVGCQSI-NSHDSACASA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 81431633
5-[[1-(4-fluorophenyl)ethylamino]methyl]-2-methoxyphenol
CID 43180801
(1R)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81351806
2-bromo-4-[[1-(4-fluorophenyl)ethylamino]methyl]-6-methoxyphenol
CID 43081085
2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol
CID 60669278
N-[[3-(4-fluorophenyl)-4-methoxyphenyl]methyl]-1-(4-methoxyphenyl)ethanamine
CID 22391215
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350501
(1R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78978073
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43221071
(1R)-N-[(3,4-dimethylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347067
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
1-(3-bromo-4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 43230853

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine (CID 81348422) is (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine is COc1ccc(CN[C@@H](C)c2ccc(F)cc2)cc1Br.
What is the InChIKey of (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine?
The InChIKey is BTRGHARBVGCQSI-NSHDSACASA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(13-4-6-14(18)7-5-13)19-10-12-3-8-16(20-2)15(17)9-12/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine?
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine has a molecular weight of 338.22 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 81348422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).