3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline

C14H12Cl2FN — CID 107364998

IUPAC3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline
SMILESCc1ccc(CNc2cc(F)cc(Cl)c2)c(Cl)c1
InChIInChI=1S/C14H12Cl2FN/c1-9-2-3-10(14(16)4-9)8-18-13-6-11(15)5-12(17)7-13/h2-7,18H,8H2,1H3
InChIKeyQYBQRHOKHCMFDK-UHFFFAOYSA-N
MW284.16 g/mol
LogP5.05
Rot. Bonds3

About 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline

3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline (PubChem CID 107364998) has the molecular formula C14H12Cl2FN and a molecular weight of 284.16 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline
PubChem CID107364998
Molecular FormulaC14H12Cl2FN
Molecular Weight284.16 g/mol
Exact Mass283.03
IUPAC Name3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline
SMILESCc1ccc(CNc2cc(F)cc(Cl)c2)c(Cl)c1
InChIInChI=1S/C14H12Cl2FN/c1-9-2-3-10(14(16)4-9)8-18-13-6-11(15)5-12(17)7-13/h2-7,18H,8H2,1H3
InChIKeyQYBQRHOKHCMFDK-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.16
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoroaniline
CID 107364885
3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
CID 107573899
N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline
CID 113470978
N-[(2-chloro-4-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054679
N-[(2-chloro-4-methylphenyl)methyl]-2,4,6-trifluoroaniline
CID 106862809
3-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053885
5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 106862578
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]-4,6-difluoroaniline
CID 106862279
2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol
CID 113351702
N-[(2-chloro-4-methylphenyl)methyl]-2-fluoroaniline
CID 106862168
4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline
CID 107619896
3-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 103773172

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline?
The IUPAC name of 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline (CID 107364998) is 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline is Cc1ccc(CNc2cc(F)cc(Cl)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline?
The InChIKey is QYBQRHOKHCMFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FN/c1-9-2-3-10(14(16)4-9)8-18-13-6-11(15)5-12(17)7-13/h2-7,18H,8H2,1H3.
What are the key properties of 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline?
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline has a molecular weight of 284.16 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline is sourced from PubChem (CID 107364998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).