1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea

C16H11F3N2O — CID 135073242

IUPAC1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESC#Cc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O/c1-2-11-5-3-4-6-14(11)21-15(22)20-13-9-7-12(8-10-13)16(17,18)19/h1,3-10H,(H2,20,21,22)
InChIKeyRZQWVNCJUUWBSK-UHFFFAOYSA-N
MW304.27 g/mol
LogP4.33
Rot. Bonds2

About 1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea

1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 135073242) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID135073242
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESC#Cc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O/c1-2-11-5-3-4-6-14(11)21-15(22)20-13-9-7-12(8-10-13)16(17,18)19/h1,3-10H,(H2,20,21,22)
InChIKeyRZQWVNCJUUWBSK-UHFFFAOYSA-N
XLogP4.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 54.33
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-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
CID 155294955
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
1-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896212
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride
CID 139168917
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90552592
N-(2-cyanophenyl)-4-(trifluoromethyl)benzamide
CID 9115538
N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 90553652
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 135073242) is 1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea is C#Cc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is RZQWVNCJUUWBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c1-2-11-5-3-4-6-14(11)21-15(22)20-13-9-7-12(8-10-13)16(17,18)19/h1,3-10H,(H2,20,21,22).
What are the key properties of 1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 304.27 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135073242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).