2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine

C16H16BrClFN — CID 63497420

IUPAC2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine
SMILESNCC(Cc1cccc(Br)c1)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H16BrClFN/c17-13-4-1-3-11(8-13)7-12(10-20)9-14-15(18)5-2-6-16(14)19/h1-6,8,12H,7,9-10,20H2
InChIKeyKPUUXEDIWSZARC-UHFFFAOYSA-N
MW356.67 g/mol
LogP4.60
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine

2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine (PubChem CID 63497420) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine
PubChem CID63497420
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine
SMILESNCC(Cc1cccc(Br)c1)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H16BrClFN/c17-13-4-1-3-11(8-13)7-12(10-20)9-14-15(18)5-2-6-16(14)19/h1-6,8,12H,7,9-10,20H2
InChIKeyKPUUXEDIWSZARC-UHFFFAOYSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.67
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,4R)-3-[(E)-2-(5-bromo-2-chlorophenyl)ethenyl]-4-(4-fluorophenyl)piperidine
CID 44447596
(3R,4R)-3-[2-(5-bromo-2-chlorophenyl)ethyl]-4-fluoropiperidine;hydrochloride
CID 9950618
(3S,4S)-3-[3-(5-bromo-2-chlorophenyl)propyl]-4-fluoropiperidine;hydrochloride
CID 45260339
(3S,4S)-3-[(5-bromo-2-chlorophenyl)methyl]-4-fluoropiperidine;hydrochloride
CID 45260390
1-(2-Bromophenyl)-2-(2-chloro-6-fluorophenyl)ethan-1-amine
CID 54594869
3-[4-(2-Chloro-4-fluorophenyl)phenyl]butan-1-amine
CID 20302580
3-(3-Bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine
CID 22270718
3-(2-Chlorophenyl)-4-(4-fluorophenyl)pentan-1-amine
CID 57000193
(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-fluorobutan-2-amine
CID 59682348
(2R)-1-(3-bromo-4-fluorophenyl)-2-(4-chloro-3-methylphenyl)butan-1-amine
CID 67537218
3-[2-(5-Bromo-2-chlorophenyl)ethyl]-4-fluoropiperidine
CID 69592736
2-Bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene
CID 90046621

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine (CID 63497420) is 2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine is NCC(Cc1cccc(Br)c1)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine?
The InChIKey is KPUUXEDIWSZARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c17-13-4-1-3-11(8-13)7-12(10-20)9-14-15(18)5-2-6-16(14)19/h1-6,8,12H,7,9-10,20H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine?
2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine has a molecular weight of 356.67 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine is sourced from PubChem (CID 63497420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).