N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine

C16H15BrF3N — CID 115851486

IUPACN-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)cc(F)c1)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H15BrF3N/c1-2-5-21-16(10-3-4-14(17)15(20)8-10)11-6-12(18)9-13(19)7-11/h3-4,6-9,16,21H,2,5H2,1H3
InChIKeyRPMBYIFPIHRFBM-UHFFFAOYSA-N
MW358.20 g/mol
LogP4.96
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine

N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine (PubChem CID 115851486) has the molecular formula C16H15BrF3N and a molecular weight of 358.20 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
PubChem CID115851486
Molecular FormulaC16H15BrF3N
Molecular Weight358.20 g/mol
Exact Mass357.03
IUPAC NameN-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)cc(F)c1)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H15BrF3N/c1-2-5-21-16(10-3-4-14(17)15(20)8-10)11-6-12(18)9-13(19)7-11/h3-4,6-9,16,21H,2,5H2,1H3
InChIKeyRPMBYIFPIHRFBM-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 43494532
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 63503524
N-[(3-bromo-5-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 66423866
N-[(4-bromo-3-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105016605
1-(4-bromo-3-fluorophenyl)-1-(3,5-difluorophenyl)-N-methylmethanamine
CID 115851527
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
CID 63502701
N-[(4-bromophenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 79704331
N-[(4-bromo-3-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130155
N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130545
N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 105142114
N-[(3-fluoro-4-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494693
1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 115781989

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine (CID 115851486) is N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine is CCCNC(c1cc(F)cc(F)c1)c1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine?
The InChIKey is RPMBYIFPIHRFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N/c1-2-5-21-16(10-3-4-14(17)15(20)8-10)11-6-12(18)9-13(19)7-11/h3-4,6-9,16,21H,2,5H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine?
N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine has a molecular weight of 358.20 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 115851486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).