N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline

C22H17F3N3PS — CID 5096428

IUPACN-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(-n2ccnc2)c(NP(=S)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H17F3N3PS/c23-22(24,25)17-11-12-21(28-14-13-26-16-28)20(15-17)27-29(30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H,(H,27,30)
InChIKeyDTVVUPXXNBNLNL-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.35
Rot. Bonds5

About N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline

N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline (PubChem CID 5096428) has the molecular formula C22H17F3N3PS and a molecular weight of 443.43 g/mol. Its IUPAC name is N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline
PubChem CID5096428
Molecular FormulaC22H17F3N3PS
Molecular Weight443.43 g/mol
Exact Mass443.08
IUPAC NameN-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(-n2ccnc2)c(NP(=S)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H17F3N3PS/c23-22(24,25)17-11-12-21(28-14-13-26-16-28)20(15-17)27-29(30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H,(H,27,30)
InChIKeyDTVVUPXXNBNLNL-UHFFFAOYSA-N
XLogP5.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol
CID 168637796
N-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 172916327
1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 172916328
2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide
CID 43331299
N-(2-imidazol-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 78899801
2-imidazol-1-yl-6-(trifluoromethyl)-1H-benzimidazole
CID 73011048
N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3780778
6-imidazol-1-yl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19148557
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 23479805
1-[diphenyl-[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 5013174
2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid
CID 139444181
2-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534236

Frequently Asked Questions

What is the IUPAC name of N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline?
The IUPAC name of N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline (CID 5096428) is N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline?
The canonical SMILES for N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline is FC(F)(F)c1ccc(-n2ccnc2)c(NP(=S)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline?
The InChIKey is DTVVUPXXNBNLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N3PS/c23-22(24,25)17-11-12-21(28-14-13-26-16-28)20(15-17)27-29(30,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H,(H,27,30).
What are the key properties of N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline?
N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline has a molecular weight of 443.43 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 5096428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).