N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine

C15H12Br2ClF2N — CID 81291036

IUPACN-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C15H12Br2ClF2N/c1-2-21-15(8-3-4-10(16)12(18)5-8)9-6-14(20)11(17)7-13(9)19/h3-7,15,21H,2H2,1H3
InChIKeyOHSFCLQOOKMNOM-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.84
Rot. Bonds4

About N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine

N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine (PubChem CID 81291036) has the molecular formula C15H12Br2ClF2N and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine
PubChem CID81291036
Molecular FormulaC15H12Br2ClF2N
Molecular Weight439.53 g/mol
Exact Mass436.90
IUPAC NameN-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C15H12Br2ClF2N/c1-2-21-15(8-3-4-10(16)12(18)5-8)9-6-14(20)11(17)7-13(9)19/h3-7,15,21H,2H2,1H3
InChIKeyOHSFCLQOOKMNOM-UHFFFAOYSA-N
XLogP5.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.84
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-[(4-bromo-3-chlorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022476
N-[(4-bromo-3-fluorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022728
N-[(4-bromo-3-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81290677
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105398951
N-[(4-bromophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302716
N-[(4-chloro-2,5-difluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561868
N-[(3-bromo-4-fluorophenyl)-(2,5-difluoro-4-methylphenyl)methyl]ethanamine
CID 107950736
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302706
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(4-bromo-3-chlorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 115851170
N-[(4-bromo-2-chlorophenyl)-(3-bromo-4-fluorophenyl)methyl]ethanamine
CID 79747518
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 82782197

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine (CID 81291036) is N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine is CCNC(c1ccc(Br)c(Cl)c1)c1cc(F)c(Br)cc1F.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine?
The InChIKey is OHSFCLQOOKMNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClF2N/c1-2-21-15(8-3-4-10(16)12(18)5-8)9-6-14(20)11(17)7-13(9)19/h3-7,15,21H,2H2,1H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine?
N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine has a molecular weight of 439.53 g/mol, XLogP of 5.84, 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-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 81291036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).