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

C15H15F3N2O — CID 115556866

IUPAC1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESC#CCN(CC1CC1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O/c1-2-9-20(10-11-3-4-11)14(21)19-13-7-5-12(6-8-13)15(16,17)18/h1,5-8,11H,3-4,9-10H2,(H,19,21)
InChIKeyUQXLFDSZSSQCCF-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.58
Rot. Bonds4

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

1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 115556866) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID115556866
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea
SMILESC#CCN(CC1CC1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O/c1-2-9-20(10-11-3-4-11)14(21)19-13-7-5-12(6-8-13)15(16,17)18/h1,5-8,11H,3-4,9-10H2,(H,19,21)
InChIKeyUQXLFDSZSSQCCF-UHFFFAOYSA-N
XLogP3.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.58
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-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide
CID 115532545
1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 91905230
3-[4-[2-[cyclopropylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230776
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418
2-[cyclopropylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 43655198
3-(4-chlorophenyl)-1-ethyl-1-prop-2-ynylurea
CID 78969978
1-ethyl-1-(2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 51102226
methyl N-(cyclopropylmethyl)-N-prop-2-ynylcarbamate
CID 115549687
1-(azetidin-3-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 66186397
4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
CID 115532633
1-(2-hydroxyethyl)-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
CID 115633231
N-(cyclopropylmethyl)-2-(2,6-difluorophenyl)-N-prop-2-ynylacetamide
CID 113330087

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea (CID 115556866) is 1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea is C#CCN(CC1CC1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is UQXLFDSZSSQCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c1-2-9-20(10-11-3-4-11)14(21)19-13-7-5-12(6-8-13)15(16,17)18/h1,5-8,11H,3-4,9-10H2,(H,19,21).
What are the key properties of 1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea?
1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 296.29 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 115556866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).