2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline

C14H13ClFNS — CID 114346157

IUPAC2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
SMILESCc1cc(F)ccc1CSc1ccc(N)c(Cl)c1
InChIInChI=1S/C14H13ClFNS/c1-9-6-11(16)3-2-10(9)8-18-12-4-5-14(17)13(15)7-12/h2-7H,8,17H2,1H3
InChIKeySSGLPLHKIFFUIC-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.66
Rot. Bonds3

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

2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline (PubChem CID 114346157) has the molecular formula C14H13ClFNS and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
PubChem CID114346157
Molecular FormulaC14H13ClFNS
Molecular Weight281.78 g/mol
Exact Mass281.04
IUPAC Name2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
SMILESCc1cc(F)ccc1CSc1ccc(N)c(Cl)c1
InChIInChI=1S/C14H13ClFNS/c1-9-6-11(16)3-2-10(9)8-18-12-4-5-14(17)13(15)7-12/h2-7H,8,17H2,1H3
InChIKeySSGLPLHKIFFUIC-UHFFFAOYSA-N
XLogP4.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79149364
2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79150413
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
CID 79706788
2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile
CID 79148168
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416
2-fluoro-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 79141636
2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline
CID 79130214
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline
CID 114472752
2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79149946
2-chloro-4-propylsulfanylaniline
CID 79150326

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline (CID 114346157) is 2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline is Cc1cc(F)ccc1CSc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline?
The InChIKey is SSGLPLHKIFFUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS/c1-9-6-11(16)3-2-10(9)8-18-12-4-5-14(17)13(15)7-12/h2-7H,8,17H2,1H3.
What are the key properties of 2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline?
2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline has a molecular weight of 281.78 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 114346157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).