N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine

C16H16BrClFN — CID 63457010

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine
SMILESCC(c1cccc(Cl)c1)N(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H16BrClFN/c1-11(13-4-3-5-14(18)9-13)20(2)10-12-6-7-16(19)15(17)8-12/h3-9,11H,10H2,1-2H3
InChIKeyHEQXXRMWVANZBU-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.43
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine

N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine (PubChem CID 63457010) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine
PubChem CID63457010
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine
SMILESCC(c1cccc(Cl)c1)N(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H16BrClFN/c1-11(13-4-3-5-14(18)9-13)20(2)10-12-6-7-16(19)15(17)8-12/h3-9,11H,10H2,1-2H3
InChIKeyHEQXXRMWVANZBU-UHFFFAOYSA-N
XLogP5.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-N-methylpropan-2-amine
CID 59146358
4-(3-Bromophenyl)-5-(4-chlorophenyl)-1,2-dimethyl-3-(trifluoromethyl)-2,3-dihydropyrrole
CID 68351987
(2S)-2-(3-chloro-5-fluorophenyl)-1-[(1R)-1-phenylethyl]piperidine
CID 129041007
(5S)-3-(5-chloro-2-fluorophenyl)-1-ethyl-5-methyl-5-phenyl-2H-pyrrole
CID 141082918
(2R)-2-[(3-chlorophenyl)methyl]-1-[1-(3-fluorophenyl)pentyl]azetidine
CID 142245058
(2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine
CID 170433792
1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine
CID 173233002
1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine
CID 173233003
1-(3-bromo-6-chloro-2-fluorophenyl)-N,N-dimethylmethanamine
CID 176010826
1-[(3-Bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine
CID 1351411
(R)-N-(3-bromobenzyl)-1-(4-chlorophenyl)ethan-1-amine
CID 28645148
1-[(3-Bromophenyl)methyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22194534

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine (CID 63457010) is N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine is CC(c1cccc(Cl)c1)N(C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine?
The InChIKey is HEQXXRMWVANZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-11(13-4-3-5-14(18)9-13)20(2)10-12-6-7-16(19)15(17)8-12/h3-9,11H,10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine?
N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine has a molecular weight of 356.67 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-chlorophenyl)-N-methylethanamine is sourced from PubChem (CID 63457010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).