N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline

C14H12BrClFN — CID 66474796

IUPACN-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline
SMILESCc1cc(CNc2cccc(Cl)c2F)ccc1Br
InChIInChI=1S/C14H12BrClFN/c1-9-7-10(5-6-11(9)15)8-18-13-4-2-3-12(16)14(13)17/h2-7,18H,8H2,1H3
InChIKeyQTUCMHJABPLKMU-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.16
Rot. Bonds3

About N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline

N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline (PubChem CID 66474796) has the molecular formula C14H12BrClFN and a molecular weight of 328.61 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline
PubChem CID66474796
Molecular FormulaC14H12BrClFN
Molecular Weight328.61 g/mol
Exact Mass326.98
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline
SMILESCc1cc(CNc2cccc(Cl)c2F)ccc1Br
InChIInChI=1S/C14H12BrClFN/c1-9-7-10(5-6-11(9)15)8-18-13-4-2-3-12(16)14(13)17/h2-7,18H,8H2,1H3
InChIKeyQTUCMHJABPLKMU-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline
CID 66472419
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-methylaniline
CID 81432615
N-[(4-bromo-3-methylphenyl)methyl]-2-methylaniline
CID 66472582
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylaniline
CID 63419437
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylaniline
CID 114251741
N-[(3-bromo-4-chlorophenyl)methyl]-3-fluoro-2-methylaniline
CID 83229913
2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline
CID 113483253
3-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
CID 115523563
3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoroaniline
CID 63421913

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline (CID 66474796) is N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline is Cc1cc(CNc2cccc(Cl)c2F)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline?
The InChIKey is QTUCMHJABPLKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN/c1-9-7-10(5-6-11(9)15)8-18-13-4-2-3-12(16)14(13)17/h2-7,18H,8H2,1H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline?
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline has a molecular weight of 328.61 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline is sourced from PubChem (CID 66474796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).