2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine

C17H18BrClFN — CID 107897206

IUPAC2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine
SMILESCNCC(Cc1cccc(Br)c1)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H18BrClFN/c1-21-11-14(7-12-3-2-4-15(18)9-12)8-13-5-6-16(19)17(20)10-13/h2-6,9-10,14,21H,7-8,11H2,1H3
InChIKeyVGRUCRVFRHTVHF-UHFFFAOYSA-N
MW370.69 g/mol
LogP4.86
Rot. Bonds6

About 2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine

2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine (PubChem CID 107897206) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine
PubChem CID107897206
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC Name2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine
SMILESCNCC(Cc1cccc(Br)c1)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H18BrClFN/c1-21-11-14(7-12-3-2-4-15(18)9-12)8-13-5-6-16(19)17(20)10-13/h2-6,9-10,14,21H,7-8,11H2,1H3
InChIKeyVGRUCRVFRHTVHF-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.69
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine
CID 82925875
2-[(3-bromophenyl)methyl]-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 63522603
2-[(3-bromophenyl)methyl]-3-(5-chloro-2-fluorophenyl)-N-methylpropan-1-amine
CID 103049659
2-[(3-bromophenyl)methyl]-3-(2,5-difluorophenyl)-N-methylpropan-1-amine
CID 62516635
2-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-N-methylpropan-1-amine
CID 62516122
2-[(3-bromophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 62515402
2-[(3-bromophenyl)methyl]-3-(5-chlorothiophen-2-yl)-N-methylpropan-1-amine
CID 63521745
2-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-N-methylpropan-1-amine
CID 63522254
2-[(3-bromophenyl)methyl]-3-(5-fluoro-2-methylphenyl)-N-methylpropan-1-amine
CID 105374882
2-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 63522087
1-(3-bromophenyl)-3-(3-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 103039859
1-(3-bromophenyl)-2-(4-chloro-3-fluorophenyl)ethanol
CID 107883507

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine (CID 107897206) is 2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine is CNCC(Cc1cccc(Br)c1)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine?
The InChIKey is VGRUCRVFRHTVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-21-11-14(7-12-3-2-4-15(18)9-12)8-13-5-6-16(19)17(20)10-13/h2-6,9-10,14,21H,7-8,11H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine?
2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine has a molecular weight of 370.69 g/mol, XLogP of 4.86, 6 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-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 107897206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).