3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol

C14H10F3NS — CID 167247118

IUPAC3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol
SMILESC=C(Nc1cc(F)c(F)c(F)c1)c1cccc(S)c1
InChIInChI=1S/C14H10F3NS/c1-8(9-3-2-4-11(19)5-9)18-10-6-12(15)14(17)13(16)7-10/h2-7,18-19H,1H2
InChIKeyKELWZEWPVKNRMC-UHFFFAOYSA-N
MW281.30 g/mol
LogP4.48
Rot. Bonds3

About 3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol

3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol (PubChem CID 167247118) has the molecular formula C14H10F3NS and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol.

Molecular Properties

Compound Name3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol
PubChem CID167247118
Molecular FormulaC14H10F3NS
Molecular Weight281.30 g/mol
Exact Mass281.05
IUPAC Name3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol
SMILESC=C(Nc1cc(F)c(F)c(F)c1)c1cccc(S)c1
InChIInChI=1S/C14H10F3NS/c1-8(9-3-2-4-11(19)5-9)18-10-6-12(15)14(17)13(16)7-10/h2-7,18-19H,1H2
InChIKeyKELWZEWPVKNRMC-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 55118892
3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62812174
3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol
CID 167247141
N-(3,5-dimethylphenyl)-3-sulfanylbenzamide
CID 107021223
3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate
CID 123569358
3-[(3,4,5-trifluorobenzoyl)amino]benzoic acid
CID 63183542
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 62811695
2-anilino-N-(3,4,5-trifluorophenyl)acetamide
CID 62811643
2-amino-6-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 63658626
4-amino-3,5-difluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 63185686
2-chloro-2-phenyl-N-(3,4,5-trifluorophenyl)acetamide
CID 62811265

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol?
The IUPAC name of 3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol (CID 167247118) is 3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol.
What is the SMILES notation for 3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol?
The canonical SMILES for 3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol is C=C(Nc1cc(F)c(F)c(F)c1)c1cccc(S)c1.
What is the InChIKey of 3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol?
The InChIKey is KELWZEWPVKNRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NS/c1-8(9-3-2-4-11(19)5-9)18-10-6-12(15)14(17)13(16)7-10/h2-7,18-19H,1H2.
What are the key properties of 3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol?
3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol has a molecular weight of 281.30 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol is sourced from PubChem (CID 167247118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).