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

C14H11BrClF2N — CID 107591449

IUPAC5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H11BrClF2N/c1-8-4-12(17)10(15)6-14(8)19-7-9-2-3-11(16)13(18)5-9/h2-6,19H,7H2,1H3
InChIKeyVCRAHEGRQKSASV-UHFFFAOYSA-N
MW346.60 g/mol
LogP5.30
Rot. Bonds3

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

5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline (PubChem CID 107591449) has the molecular formula C14H11BrClF2N and a molecular weight of 346.60 g/mol. Its IUPAC name is 5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
PubChem CID107591449
Molecular FormulaC14H11BrClF2N
Molecular Weight346.60 g/mol
Exact Mass344.97
IUPAC Name5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H11BrClF2N/c1-8-4-12(17)10(15)6-14(8)19-7-9-2-3-11(16)13(18)5-9/h2-6,19H,7H2,1H3
InChIKeyVCRAHEGRQKSASV-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylaniline
CID 63445396
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylaniline
CID 63420408
2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-5-methylaniline
CID 82761517
5-bromo-4-fluoro-2-methyl-N-(naphthalen-2-ylmethyl)aniline
CID 107591565
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 107591598
5-bromo-4-fluoro-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107591833
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline
CID 55193295
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
CID 112749369
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline?
The IUPAC name of 5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline (CID 107591449) is 5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline?
The canonical SMILES for 5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline is Cc1cc(F)c(Br)cc1NCc1ccc(Cl)c(F)c1.
What is the InChIKey of 5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline?
The InChIKey is VCRAHEGRQKSASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF2N/c1-8-4-12(17)10(15)6-14(8)19-7-9-2-3-11(16)13(18)5-9/h2-6,19H,7H2,1H3.
What are the key properties of 5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline?
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline has a molecular weight of 346.60 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline is sourced from PubChem (CID 107591449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).