1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

C18H15F3N2O — CID 90553760

IUPAC1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)NCc1ccccc1
InChIInChI=1S/C18H15F3N2O/c19-18(20,21)16-10-4-8-14(12-16)9-5-11-22-17(24)23-13-15-6-2-1-3-7-15/h1-4,6-8,10,12H,11,13H2,(H2,22,23,24)
InChIKeyWTNAXRDHIOJLPE-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.56
Rot. Bonds3

About 1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 90553760) has the molecular formula C18H15F3N2O and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID90553760
Molecular FormulaC18H15F3N2O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)NCc1ccccc1
InChIInChI=1S/C18H15F3N2O/c19-18(20,21)16-10-4-8-14(12-16)9-5-11-22-17(24)23-13-15-6-2-1-3-7-15/h1-4,6-8,10,12H,11,13H2,(H2,22,23,24)
InChIKeyWTNAXRDHIOJLPE-UHFFFAOYSA-N
XLogP3.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78856359
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 111504380
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659
3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 62338817
1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 86994312

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 90553760) is 1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is O=C(NCC#Cc1cccc(C(F)(F)F)c1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is WTNAXRDHIOJLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O/c19-18(20,21)16-10-4-8-14(12-16)9-5-11-22-17(24)23-13-15-6-2-1-3-7-15/h1-4,6-8,10,12H,11,13H2,(H2,22,23,24).
What are the key properties of 1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 332.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 90553760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).