N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine

C15H12BrCl2F2N — CID 105399020

IUPACN-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)cc1F)c1cccc(Cl)c1F
InChIInChI=1S/C15H12BrCl2F2N/c1-2-21-15(8-4-3-5-11(17)14(8)20)9-6-12(18)10(16)7-13(9)19/h3-7,15,21H,2H2,1H3
InChIKeyZSVSATSTGBCPEF-UHFFFAOYSA-N
MW395.07 g/mol
LogP5.73
Rot. Bonds4

About N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine

N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine (PubChem CID 105399020) has the molecular formula C15H12BrCl2F2N and a molecular weight of 395.07 g/mol. Its IUPAC name is N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
PubChem CID105399020
Molecular FormulaC15H12BrCl2F2N
Molecular Weight395.07 g/mol
Exact Mass392.95
IUPAC NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)cc1F)c1cccc(Cl)c1F
InChIInChI=1S/C15H12BrCl2F2N/c1-2-21-15(8-4-3-5-11(17)14(8)20)9-6-12(18)10(16)7-13(9)19/h3-7,15,21H,2H2,1H3
InChIKeyZSVSATSTGBCPEF-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.07
LogP ≤ 55.73
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-5-chloro-2-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 105399065
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861169
N-[(3-chloro-2-fluorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 64712464
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]ethanamine
CID 105399047
N-[(3-chloro-2-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 64714724
N-[(3-bromo-2-fluorophenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 106647833
N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 81267229
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 105398960
(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methanamine
CID 105398594
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105398951
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105399003
N-[(3-chloro-2-fluorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine
CID 106878168

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine (CID 105399020) is N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine is CCNC(c1cc(Cl)c(Br)cc1F)c1cccc(Cl)c1F.
What is the InChIKey of N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
The InChIKey is ZSVSATSTGBCPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2F2N/c1-2-21-15(8-4-3-5-11(17)14(8)20)9-6-12(18)10(16)7-13(9)19/h3-7,15,21H,2H2,1H3.
What are the key properties of N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine?
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine has a molecular weight of 395.07 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 105399020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).