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

C14H13F2NS — CID 114346132

IUPAC5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
SMILESCc1cc(F)ccc1CSc1ccc(F)cc1N
InChIInChI=1S/C14H13F2NS/c1-9-6-11(15)3-2-10(9)8-18-14-5-4-12(16)7-13(14)17/h2-7H,8,17H2,1H3
InChIKeyVPTRMNHGRWFQTB-UHFFFAOYSA-N
MW265.33 g/mol
LogP4.15
Rot. Bonds3

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

5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline (PubChem CID 114346132) has the molecular formula C14H13F2NS and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
PubChem CID114346132
Molecular FormulaC14H13F2NS
Molecular Weight265.33 g/mol
Exact Mass265.07
IUPAC Name5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
SMILESCc1cc(F)ccc1CSc1ccc(F)cc1N
InChIInChI=1S/C14H13F2NS/c1-9-6-11(15)3-2-10(9)8-18-14-5-4-12(16)7-13(14)17/h2-7H,8,17H2,1H3
InChIKeyVPTRMNHGRWFQTB-UHFFFAOYSA-N
XLogP4.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 54.15
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-[(4-fluoro-2-methylphenyl)methylsulfanyl]phenol
CID 113411833
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 43304322
5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 43304284
2-[(2-ethoxyphenyl)methylsulfanyl]-5-fluoroaniline
CID 43303935
2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346157
5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
CID 64767853
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline
CID 43304039
5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
CID 43304430
5-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43304406
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline
CID 62470374
5-fluoro-2-(methoxymethylsulfanyl)aniline
CID 65364453

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline (CID 114346132) is 5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline is Cc1cc(F)ccc1CSc1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline?
The InChIKey is VPTRMNHGRWFQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NS/c1-9-6-11(15)3-2-10(9)8-18-14-5-4-12(16)7-13(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline?
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline has a molecular weight of 265.33 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 114346132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).