1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea

C14H10Cl3F3N2O — CID 23452705

IUPAC1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESC#CCN(CC(Cl)=C(Cl)Cl)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10Cl3F3N2O/c1-2-7-22(8-10(15)12(16)17)13(23)21-11-6-4-3-5-9(11)14(18,19)20/h1,3-6H,7-8H2,(H,21,23)
InChIKeyTUKDPWXXEZSOMT-UHFFFAOYSA-N
MW385.60 g/mol
LogP5.06
Rot. Bonds4

About 1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea

1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 23452705) has the molecular formula C14H10Cl3F3N2O and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID23452705
Molecular FormulaC14H10Cl3F3N2O
Molecular Weight385.60 g/mol
Exact Mass383.98
IUPAC Name1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESC#CCN(CC(Cl)=C(Cl)Cl)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10Cl3F3N2O/c1-2-7-22(8-10(15)12(16)17)13(23)21-11-6-4-3-5-9(11)14(18,19)20/h1,3-6H,7-8H2,(H,21,23)
InChIKeyTUKDPWXXEZSOMT-UHFFFAOYSA-N
XLogP5.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
2-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 18112781
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2-(trifluoromethyl)benzamide
CID 26356947
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
2-[(2-chloroacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2095781
1-ethyl-1-phenyl-3-[2-(trifluoromethyl)phenyl]urea
CID 108887668
2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283991
2-[acetyl(2-methoxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113159931
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 75397893
2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42769264

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 23452705) is 1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea is C#CCN(CC(Cl)=C(Cl)Cl)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is TUKDPWXXEZSOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3F3N2O/c1-2-7-22(8-10(15)12(16)17)13(23)21-11-6-4-3-5-9(11)14(18,19)20/h1,3-6H,7-8H2,(H,21,23).
What are the key properties of 1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 385.60 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-1-(2,3,3-trichloroprop-2-enyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23452705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).