4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline

C14H12F3NOS — CID 58008295

IUPAC4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline
SMILESNc1ccc(CSc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C14H12F3NOS/c15-14(16,17)19-12-5-7-13(8-6-12)20-9-10-1-3-11(18)4-2-10/h1-8H,9,18H2
InChIKeyZFTOLYCMGLZMBV-UHFFFAOYSA-N
MW299.32 g/mol
LogP4.46
Rot. Bonds4

About 4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline

4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline (PubChem CID 58008295) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline
PubChem CID58008295
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline
SMILESNc1ccc(CSc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C14H12F3NOS/c15-14(16,17)19-12-5-7-13(8-6-12)20-9-10-1-3-11(18)4-2-10/h1-8H,9,18H2
InChIKeyZFTOLYCMGLZMBV-UHFFFAOYSA-N
XLogP4.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(trifluoromethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3858974
2-[(E)-2-(4-methoxyphenyl)sulfonylethenyl]aniline;hydrochloride
CID 76321834
4-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 145974781
4-[4-(Trifluoromethoxy)phenyl]sulfanylaniline
CID 58007791
4-[(4-Methoxyphenyl)sulfanyl]aniline
CID 12337978
4-ethoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 956339
4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3768333
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)aniline
CID 162623278
2-(4-Methoxybenzylthio)aniline
CID 12770209
4-(4-Aminobenzylsulfamyl)phenol
CID 85901630
2-[(1R)-1-(3-methoxyphenyl)prop-2-enyl]sulfanylaniline
CID 102460533
N-(4-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3251933

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline?
The IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline (CID 58008295) is 4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline.
What is the SMILES notation for 4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline?
The canonical SMILES for 4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline is Nc1ccc(CSc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline?
The InChIKey is ZFTOLYCMGLZMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c15-14(16,17)19-12-5-7-13(8-6-12)20-9-10-1-3-11(18)4-2-10/h1-8H,9,18H2.
What are the key properties of 4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline?
4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline has a molecular weight of 299.32 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]aniline is sourced from PubChem (CID 58008295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).