3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline

C14H11F4NS — CID 43303385

IUPAC3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccccc2C(F)(F)F)c(F)c1
InChIInChI=1S/C14H11F4NS/c15-12-7-10(19)5-6-13(12)20-8-9-3-1-2-4-11(9)14(16,17)18/h1-7H,8,19H2
InChIKeyMJILWEBSLXIJBD-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.72
Rot. Bonds3

About 3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline

3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline (PubChem CID 43303385) has the molecular formula C14H11F4NS and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
PubChem CID43303385
Molecular FormulaC14H11F4NS
Molecular Weight301.31 g/mol
Exact Mass301.05
IUPAC Name3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccccc2C(F)(F)F)c(F)c1
InChIInChI=1S/C14H11F4NS/c15-12-7-10(19)5-6-13(12)20-8-9-3-1-2-4-11(9)14(16,17)18/h1-7H,8,19H2
InChIKeyMJILWEBSLXIJBD-UHFFFAOYSA-N
XLogP4.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.72
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-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43305087
3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79836671
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
CID 43303490
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-amine
CID 106679214
2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558
3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 43509402
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline (CID 43303385) is 3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline is Nc1ccc(SCc2ccccc2C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The InChIKey is MJILWEBSLXIJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NS/c15-12-7-10(19)5-6-13(12)20-8-9-3-1-2-4-11(9)14(16,17)18/h1-7H,8,19H2.
What are the key properties of 3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline has a molecular weight of 301.31 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 43303385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).