N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine

C17H18BrF2N — CID 114330705

IUPACN-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)c(C)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H18BrF2N/c1-4-21-17(12-5-6-14(19)15(20)9-12)13-7-10(2)16(18)11(3)8-13/h5-9,17,21H,4H2,1-3H3
InChIKeyJLKKRLMUNUBOCX-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.04
Rot. Bonds4

About N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine

N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine (PubChem CID 114330705) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine
PubChem CID114330705
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC NameN-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)c(C)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H18BrF2N/c1-4-21-17(12-5-6-14(19)15(20)9-12)13-7-10(2)16(18)11(3)8-13/h5-9,17,21H,4H2,1-3H3
InChIKeyJLKKRLMUNUBOCX-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-chlorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43488972
N-[(4-bromo-3,5-dimethylphenyl)-(4-ethylphenyl)methyl]ethanamine
CID 114330651
N-[(4-bromo-2-fluorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43491332
N-[(3-bromo-5-methylphenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 107130305
N-[(4-bromo-3-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81290677
N-[(2-bromophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43491377
N-[(4-bromo-3-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105016605
N-[(5-bromofuran-2-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43491302
N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43805282
N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 107539382
N-[(4-bromo-3,5-dimethylphenyl)-thiophen-3-ylmethyl]ethanamine
CID 114330646
N-[(4-fluoro-3-methylphenyl)-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 63155426

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine (CID 114330705) is N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine is CCNC(c1cc(C)c(Br)c(C)c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine?
The InChIKey is JLKKRLMUNUBOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-4-21-17(12-5-6-14(19)15(20)9-12)13-7-10(2)16(18)11(3)8-13/h5-9,17,21H,4H2,1-3H3.
What are the key properties of N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine?
N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine has a molecular weight of 354.24 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 114330705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).