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

C17H12F4N2O — CID 90553779

IUPAC1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)Nc1ccccc1F
InChIInChI=1S/C17H12F4N2O/c18-14-8-1-2-9-15(14)23-16(24)22-10-4-6-12-5-3-7-13(11-12)17(19,20)21/h1-3,5,7-9,11H,10H2,(H2,22,23,24)
InChIKeyPUOHMCIKNANNHJ-UHFFFAOYSA-N
MW336.29 g/mol
LogP4.02
Rot. Bonds2

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

1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 90553779) has the molecular formula C17H12F4N2O and a molecular weight of 336.29 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID90553779
Molecular FormulaC17H12F4N2O
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)Nc1ccccc1F
InChIInChI=1S/C17H12F4N2O/c18-14-8-1-2-9-15(14)23-16(24)22-10-4-6-12-5-3-7-13(11-12)17(19,20)21/h1-3,5,7-9,11H,10H2,(H2,22,23,24)
InChIKeyPUOHMCIKNANNHJ-UHFFFAOYSA-N
XLogP4.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 54.02
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

1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
CID 90552840
1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90576010
1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553777
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
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-(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
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 90553779) is 1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is O=C(NCC#Cc1cccc(C(F)(F)F)c1)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is PUOHMCIKNANNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O/c18-14-8-1-2-9-15(14)23-16(24)22-10-4-6-12-5-3-7-13(11-12)17(19,20)21/h1-3,5,7-9,11H,10H2,(H2,22,23,24).
What are the key properties of 1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 336.29 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 90553779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).