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

C16H10ClF3N2O — CID 72709540

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
SMILESC#Cc1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H10ClF3N2O/c1-2-10-4-3-5-11(8-10)21-15(23)22-12-6-7-14(17)13(9-12)16(18,19)20/h1,3-9H,(H2,21,22,23)
InChIKeyUBFPTAIXFYPUTE-UHFFFAOYSA-N
MW338.72 g/mol
LogP4.98
Rot. Bonds2

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea (PubChem CID 72709540) has the molecular formula C16H10ClF3N2O and a molecular weight of 338.72 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
PubChem CID72709540
Molecular FormulaC16H10ClF3N2O
Molecular Weight338.72 g/mol
Exact Mass338.04
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
SMILESC#Cc1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H10ClF3N2O/c1-2-10-4-3-5-11(8-10)21-15(23)22-12-6-7-14(17)13(9-12)16(18,19)20/h1,3-9H,(H2,21,22,23)
InChIKeyUBFPTAIXFYPUTE-UHFFFAOYSA-N
XLogP4.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 54.98
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-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride
CID 118560123
1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea
CID 87612797
1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674833
1-[4-[(3-acetylphenyl)diazenyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 151516113
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea (CID 72709540) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea is C#Cc1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea?
The InChIKey is UBFPTAIXFYPUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O/c1-2-10-4-3-5-11(8-10)21-15(23)22-12-6-7-14(17)13(9-12)16(18,19)20/h1,3-9H,(H2,21,22,23).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea has a molecular weight of 338.72 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea is sourced from PubChem (CID 72709540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).