4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline

C14H13ClFNS — CID 114089214

IUPAC4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
SMILESCc1cccc(CSc2cc(Cl)c(F)cc2N)c1
InChIInChI=1S/C14H13ClFNS/c1-9-3-2-4-10(5-9)8-18-14-6-11(15)12(16)7-13(14)17/h2-7H,8,17H2,1H3
InChIKeyMXOKZWWCMAYRAL-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.66
Rot. Bonds3

About 4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline

4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline (PubChem CID 114089214) has the molecular formula C14H13ClFNS and a molecular weight of 281.78 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
PubChem CID114089214
Molecular FormulaC14H13ClFNS
Molecular Weight281.78 g/mol
Exact Mass281.04
IUPAC Name4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
SMILESCc1cccc(CSc2cc(Cl)c(F)cc2N)c1
InChIInChI=1S/C14H13ClFNS/c1-9-3-2-4-10(5-9)8-18-14-6-11(15)12(16)7-13(14)17/h2-7H,8,17H2,1H3
InChIKeyMXOKZWWCMAYRAL-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

3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline
CID 103038237
5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 66081378
2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 114866343
4-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79142990
4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 66077217
2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine
CID 114044347
1-[3-fluoro-4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanol
CID 63836206
(1R)-1-[5-fluoro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 63371638
2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79142554
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridin-3-amine
CID 81138237
1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine
CID 81159544
1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene
CID 104839253

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline (CID 114089214) is 4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline is Cc1cccc(CSc2cc(Cl)c(F)cc2N)c1.
What is the InChIKey of 4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
The InChIKey is MXOKZWWCMAYRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS/c1-9-3-2-4-10(5-9)8-18-14-6-11(15)12(16)7-13(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
4-chloro-5-fluoro-2-[(3-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 4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 114089214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).