(1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine

C16H17BrFN — CID 81381049

IUPAC(1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1cccc(Br)c1)c1ccccc1F
InChIInChI=1S/C16H17BrFN/c1-11(13-6-5-7-14(17)10-13)19-12(2)15-8-3-4-9-16(15)18/h3-12,19H,1-2H3/t11-,12?/m0/s1
InChIKeyOBTKFQKKXBWVRX-PXYINDEMSA-N
MW322.22 g/mol
LogP5.00
Rot. Bonds4

About (1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine

(1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine (PubChem CID 81381049) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine
PubChem CID81381049
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC Name(1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1cccc(Br)c1)c1ccccc1F
InChIInChI=1S/C16H17BrFN/c1-11(13-6-5-7-14(17)10-13)19-12(2)15-8-3-4-9-16(15)18/h3-12,19H,1-2H3/t11-,12?/m0/s1
InChIKeyOBTKFQKKXBWVRX-PXYINDEMSA-N
XLogP5.00
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 ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(3-bromophenyl)ethanamine
CID 82963517
1-(3-bromophenyl)-N-[1-(2,5-difluorophenyl)ethyl]ethanamine
CID 43673266
1-(3-bromophenyl)-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 43203219
(1S)-1-(3-bromophenyl)-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 81382647
2-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]ethyl]phenol
CID 81381845
(1R)-1-(4-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine
CID 81355146
(1R)-1-(3-chlorophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine
CID 81365988
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 82963187
(1S)-N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 82964513
(1R)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(3-chlorophenyl)ethanamine
CID 82964670
(1S)-1-(3-bromophenyl)-N-[1-(2-ethoxyphenyl)ethyl]ethanamine
CID 81381142
(1R)-N-[1-(2-bromophenyl)ethyl]-1-(2-fluorophenyl)ethanamine
CID 81379784

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine (CID 81381049) is (1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine is CC(N[C@@H](C)c1cccc(Br)c1)c1ccccc1F.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine?
The InChIKey is OBTKFQKKXBWVRX-PXYINDEMSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-11(13-6-5-7-14(17)10-13)19-12(2)15-8-3-4-9-16(15)18/h3-12,19H,1-2H3/t11-,12?/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine?
(1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine has a molecular weight of 322.22 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]ethanamine is sourced from PubChem (CID 81381049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).