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

C14H9BrClF4N — CID 43245814

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline
SMILESFc1ccc(Br)cc1CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H9BrClF4N/c15-9-1-4-13(17)8(5-9)7-21-10-2-3-12(16)11(6-10)14(18,19)20/h1-6,21H,7H2
InChIKeyDPLFAZLXHFMWFY-UHFFFAOYSA-N
MW382.58 g/mol
LogP5.87
Rot. Bonds3

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

N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline (PubChem CID 43245814) has the molecular formula C14H9BrClF4N and a molecular weight of 382.58 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline
PubChem CID43245814
Molecular FormulaC14H9BrClF4N
Molecular Weight382.58 g/mol
Exact Mass380.95
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline
SMILESFc1ccc(Br)cc1CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H9BrClF4N/c15-9-1-4-13(17)8(5-9)7-21-10-2-3-12(16)11(6-10)14(18,19)20/h1-6,21H,7H2
InChIKeyDPLFAZLXHFMWFY-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 114841520
4-bromo-N-[(2,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43680371
N-[(2-bromo-5-chlorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66158601
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol
CID 43245798
4-chloro-N-[(2,3-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43245776
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423206
4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423431
2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951042
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 114487520
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63454905
N-[(5-bromo-2-fluorophenyl)methyl]aniline;hydrochloride
CID 47023745

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline (CID 43245814) is N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline is Fc1ccc(Br)cc1CNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline?
The InChIKey is DPLFAZLXHFMWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF4N/c15-9-1-4-13(17)8(5-9)7-21-10-2-3-12(16)11(6-10)14(18,19)20/h1-6,21H,7H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline?
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline has a molecular weight of 382.58 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43245814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).