N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline

C14H12BrF2N — CID 66472419

IUPACN-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline
SMILESCc1cc(CNc2cccc(F)c2F)ccc1Br
InChIInChI=1S/C14H12BrF2N/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
InChIKeyPYMZIONJOSFXKR-UHFFFAOYSA-N
MW312.16 g/mol
LogP4.65
Rot. Bonds3

About N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline

N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline (PubChem CID 66472419) has the molecular formula C14H12BrF2N and a molecular weight of 312.16 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline
PubChem CID66472419
Molecular FormulaC14H12BrF2N
Molecular Weight312.16 g/mol
Exact Mass311.01
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline
SMILESCc1cc(CNc2cccc(F)c2F)ccc1Br
InChIInChI=1S/C14H12BrF2N/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
InChIKeyPYMZIONJOSFXKR-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline
CID 66474796
N-[(4-bromo-3-methylphenyl)methyl]-2-methylaniline
CID 66472582
N-[(3,5-dimethylphenyl)methyl]-2,3-difluoroaniline
CID 54978785
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
N-[(4-bromophenyl)methyl]-2-fluoro-3-methylaniline
CID 114254482
2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile
CID 66473176
N-[(4-bromo-3-methylphenyl)methyl]-2-methylquinolin-8-amine
CID 66473623
N-[(3-bromo-4-chlorophenyl)methyl]-3-fluoro-2-methylaniline
CID 83229913
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-methylaniline
CID 81432615
N-[(4-bromo-3-methylphenyl)methyl]aniline
CID 66472770
N-[(4-bromo-3-methylphenyl)methyl]quinolin-5-amine
CID 66472775
5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
CID 66473007

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline (CID 66472419) is N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline is Cc1cc(CNc2cccc(F)c2F)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline?
The InChIKey is PYMZIONJOSFXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N/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]-2,3-difluoroaniline?
N-[(4-bromo-3-methylphenyl)methyl]-2,3-difluoroaniline has a molecular weight of 312.16 g/mol, XLogP of 4.65, 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]-2,3-difluoroaniline is sourced from PubChem (CID 66472419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).