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

C14H13ClFNOS — CID 79527710

IUPAC4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(F)cc1CSc1cc(Cl)ccc1N
InChIInChI=1S/C14H13ClFNOS/c1-18-13-5-3-11(16)6-9(13)8-19-14-7-10(15)2-4-12(14)17/h2-7H,8,17H2,1H3
InChIKeyKXZMSBMPTJQYGW-UHFFFAOYSA-N
MW297.78 g/mol
LogP4.36
Rot. Bonds4

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

4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline (PubChem CID 79527710) has the molecular formula C14H13ClFNOS and a molecular weight of 297.78 g/mol. Its IUPAC name is 4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
PubChem CID79527710
Molecular FormulaC14H13ClFNOS
Molecular Weight297.78 g/mol
Exact Mass297.04
IUPAC Name4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(F)cc1CSc1cc(Cl)ccc1N
InChIInChI=1S/C14H13ClFNOS/c1-18-13-5-3-11(16)6-9(13)8-19-14-7-10(15)2-4-12(14)17/h2-7H,8,17H2,1H3
InChIKeyKXZMSBMPTJQYGW-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'}

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Related Compounds

4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 79527794
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79149364
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79128352
1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanamine
CID 64649644
4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline
CID 79527895
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79525147
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline
CID 43304660
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline (CID 79527710) is 4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline is COc1ccc(F)cc1CSc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
The InChIKey is KXZMSBMPTJQYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNOS/c1-18-13-5-3-11(16)6-9(13)8-19-14-7-10(15)2-4-12(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline?
4-chloro-2-[(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 4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79527710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).