2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol

C14H13ClFNO — CID 113351702

IUPAC2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol
SMILESCc1cccc(CNc2cc(F)cc(Cl)c2)c1O
InChIInChI=1S/C14H13ClFNO/c1-9-3-2-4-10(14(9)18)8-17-13-6-11(15)5-12(16)7-13/h2-7,17-18H,8H2,1H3
InChIKeyKVRQPSYGYFKFQH-UHFFFAOYSA-N
MW265.71 g/mol
LogP4.11
Rot. Bonds3

About 2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol

2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol (PubChem CID 113351702) has the molecular formula C14H13ClFNO and a molecular weight of 265.71 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol
PubChem CID113351702
Molecular FormulaC14H13ClFNO
Molecular Weight265.71 g/mol
Exact Mass265.07
IUPAC Name2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol
SMILESCc1cccc(CNc2cc(F)cc(Cl)c2)c1O
InChIInChI=1S/C14H13ClFNO/c1-9-3-2-4-10(14(9)18)8-17-13-6-11(15)5-12(16)7-13/h2-7,17-18H,8H2,1H3
InChIKeyKVRQPSYGYFKFQH-UHFFFAOYSA-N
XLogP4.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-fluoro-N-(naphthalen-1-ylmethyl)aniline
CID 107364306
3,5-dichloro-N-[(2,3-dimethylphenyl)methyl]aniline
CID 55198820
2-methyl-6-[(2,3,5-trifluoroanilino)methyl]phenol
CID 112606802
3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 103818353
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline
CID 107364998
2-bromo-6-[(3,5-difluoroanilino)methyl]phenol
CID 61389992
3-chloro-N-[(2,6-difluorophenyl)methyl]-5-fluoroaniline
CID 107363892
N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline
CID 103818384
2-methyl-6-[[4-methyl-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951655
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoroaniline
CID 107364885
2-chloro-6-[(3-fluoro-4-methylanilino)methyl]phenol
CID 112553733
2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
CID 107632779

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol?
The IUPAC name of 2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol (CID 113351702) is 2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol.
What is the SMILES notation for 2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol?
The canonical SMILES for 2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol is Cc1cccc(CNc2cc(F)cc(Cl)c2)c1O.
What is the InChIKey of 2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol?
The InChIKey is KVRQPSYGYFKFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO/c1-9-3-2-4-10(14(9)18)8-17-13-6-11(15)5-12(16)7-13/h2-7,17-18H,8H2,1H3.
What are the key properties of 2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol?
2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol has a molecular weight of 265.71 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol is sourced from PubChem (CID 113351702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).