2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine

C17H18BrF2N — CID 82925875

IUPAC2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine
SMILESCNCC(Cc1cccc(Br)c1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H18BrF2N/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
InChIKeySQMJOKPAHUWLFV-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.35
Rot. Bonds6

About 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine

2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine (PubChem CID 82925875) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine
PubChem CID82925875
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine
SMILESCNCC(Cc1cccc(Br)c1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H18BrF2N/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
InChIKeySQMJOKPAHUWLFV-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine
CID 107897206
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-fluoro-2-methylphenyl)-N-methylpropan-1-amine
CID 105374882
2-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-N-methylpropan-1-amine
CID 63522254
2-[(3-bromophenyl)methyl]-3-(5-bromothiophen-2-yl)-N-methylpropan-1-amine
CID 63522640
2-[(5-bromo-2-fluorophenyl)methyl]-3-(4-fluorophenyl)-N-methylpropan-1-amine
CID 62515735
2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine
CID 63522281
2-[(3-bromophenyl)methyl]-3-(5-chlorothiophen-2-yl)-N-methylpropan-1-amine
CID 63521745

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine (CID 82925875) is 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine is CNCC(Cc1cccc(Br)c1)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine?
The InChIKey is SQMJOKPAHUWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/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-(3,4-difluorophenyl)-N-methylpropan-1-amine?
2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine has a molecular weight of 354.24 g/mol, XLogP of 4.35, 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-(3,4-difluorophenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 82925875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).