N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine

C17H18BrF2N — CID 107539382

IUPACN-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(C)c1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C17H18BrF2N/c1-4-21-17(12-6-5-10(2)11(3)9-12)13-7-8-14(19)16(20)15(13)18/h5-9,17,21H,4H2,1-3H3
InChIKeyYDTUJAATKMCFJR-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.04
Rot. Bonds4

About N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine

N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine (PubChem CID 107539382) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
PubChem CID107539382
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC NameN-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(C)c1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C17H18BrF2N/c1-4-21-17(12-6-5-10(2)11(3)9-12)13-7-8-14(19)16(20)15(13)18/h5-9,17,21H,4H2,1-3H3
InChIKeyYDTUJAATKMCFJR-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 107539210
N-[(4-chloro-2-fluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487968
N-[(3,4-dimethylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 62515681
N-[(2,4-dibromophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 107945585
N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine
CID 107539344
N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 107539207
N-[(2-bromo-3,4-difluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 107539255
N-[(2,4-dichlorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487938
N-[(4-bromo-3,5-dimethylphenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 114330705
N-[(3,4-difluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 62964289
N-[(4-bromo-2-fluorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43491332
N-[(5-bromo-2-fluorophenyl)-(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43493610

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine (CID 107539382) is N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine is CCNC(c1ccc(C)c(C)c1)c1ccc(F)c(F)c1Br.
What is the InChIKey of N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine?
The InChIKey is YDTUJAATKMCFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-4-21-17(12-6-5-10(2)11(3)9-12)13-7-8-14(19)16(20)15(13)18/h5-9,17,21H,4H2,1-3H3.
What are the key properties of N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine?
N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)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-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 107539382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).