1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea

C17H12F4N2O — CID 90552592

IUPAC1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC#Cc1ccccc1F)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F4N2O/c18-15-6-2-1-4-12(15)5-3-11-22-16(24)23-14-9-7-13(8-10-14)17(19,20)21/h1-2,4,6-10H,11H2,(H2,22,23,24)
InChIKeyQPWBOVQFIPKESH-UHFFFAOYSA-N
MW336.29 g/mol
LogP4.02
Rot. Bonds2

About 1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90552592) has the molecular formula C17H12F4N2O and a molecular weight of 336.29 g/mol. Its IUPAC name is 1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90552592
Molecular FormulaC17H12F4N2O
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC#Cc1ccccc1F)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F4N2O/c18-15-6-2-1-4-12(15)5-3-11-22-16(24)23-14-9-7-13(8-10-14)17(19,20)21/h1-2,4,6-10H,11H2,(H2,22,23,24)
InChIKeyQPWBOVQFIPKESH-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

N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 90553652
1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552580
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea
CID 90552935
N-hydroxy-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 11682310
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-(2-methoxyphenyl)urea
CID 90552571
1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552583
1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90574998
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552596
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 90552592) is 1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCC#Cc1ccccc1F)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is QPWBOVQFIPKESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O/c18-15-6-2-1-4-12(15)5-3-11-22-16(24)23-14-9-7-13(8-10-14)17(19,20)21/h1-2,4,6-10H,11H2,(H2,22,23,24).
What are the key properties of 1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]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-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90552592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).