N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine

C15H12BrClF3N — CID 107476519

IUPACN-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1Cl)c1cc(F)ccc1Br
InChIInChI=1S/C15H12BrClF3N/c1-2-21-15(9-5-8(18)3-4-11(9)16)10-6-13(19)14(20)7-12(10)17/h3-7,15,21H,2H2,1H3
InChIKeyCIMOVUNLGMYVEW-UHFFFAOYSA-N
MW378.62 g/mol
LogP5.22
Rot. Bonds4

About N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine

N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine (PubChem CID 107476519) has the molecular formula C15H12BrClF3N and a molecular weight of 378.62 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
PubChem CID107476519
Molecular FormulaC15H12BrClF3N
Molecular Weight378.62 g/mol
Exact Mass376.98
IUPAC NameN-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1Cl)c1cc(F)ccc1Br
InChIInChI=1S/C15H12BrClF3N/c1-2-21-15(9-5-8(18)3-4-11(9)16)10-6-13(19)14(20)7-12(10)17/h3-7,15,21H,2H2,1H3
InChIKeyCIMOVUNLGMYVEW-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-5-fluorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022583
N-[(2-bromo-5-fluorophenyl)-(2-chloro-4-methoxyphenyl)methyl]ethanamine
CID 43562053
N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81110203
N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 107476507
N-[(2-bromo-5-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851922
N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476402
N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115855214
N-[(2-bromo-5-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 43497695
N-[(2-bromo-5-fluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107562122
N-[(2-bromo-5-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
CID 80528998
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 81472919
N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961474

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine (CID 107476519) is N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine is CCNC(c1cc(F)c(F)cc1Cl)c1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine?
The InChIKey is CIMOVUNLGMYVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF3N/c1-2-21-15(9-5-8(18)3-4-11(9)16)10-6-13(19)14(20)7-12(10)17/h3-7,15,21H,2H2,1H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine?
N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine has a molecular weight of 378.62 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 107476519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).