2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline

C14H13ClFNOS — CID 79149364

IUPAC2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(F)cc1CSc1ccc(N)c(Cl)c1
InChIInChI=1S/C14H13ClFNOS/c1-18-14-5-2-10(16)6-9(14)8-19-11-3-4-13(17)12(15)7-11/h2-7H,8,17H2,1H3
InChIKeyDBYOUNFGSSQQTL-UHFFFAOYSA-N
MW297.78 g/mol
LogP4.36
Rot. Bonds4

About 2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline

2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline (PubChem CID 79149364) has the molecular formula C14H13ClFNOS and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
PubChem CID79149364
Molecular FormulaC14H13ClFNOS
Molecular Weight297.78 g/mol
Exact Mass297.04
IUPAC Name2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(F)cc1CSc1ccc(N)c(Cl)c1
InChIInChI=1S/C14H13ClFNOS/c1-18-14-5-2-10(16)6-9(14)8-19-11-3-4-13(17)12(15)7-11/h2-7H,8,17H2,1H3
InChIKeyDBYOUNFGSSQQTL-UHFFFAOYSA-N
XLogP4.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline 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

2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346157
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
3-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyaniline
CID 43134707
2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79150413
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79130546
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
CID 79706788
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79128352
methyl 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoate
CID 82975768
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]pyridin-2-amine
CID 43301933

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline (CID 79149364) is 2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline is COc1ccc(F)cc1CSc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
The InChIKey is DBYOUNFGSSQQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNOS/c1-18-14-5-2-10(16)6-9(14)8-19-11-3-4-13(17)12(15)7-11/h2-7H,8,17H2,1H3.
What are the key properties of 2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline has a molecular weight of 297.78 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79149364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).