1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea

C13H13F3N2O2 — CID 111108600

IUPAC1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O2/c1-2-6-17-12(20)18-8-11(19)9-4-3-5-10(7-9)13(14,15)16/h1,3-5,7,11,19H,6,8H2,(H2,17,18,20)
InChIKeyDEBXNYYZBCSOCB-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.67
Rot. Bonds4

About 1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea

1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea (PubChem CID 111108600) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea
PubChem CID111108600
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O2/c1-2-6-17-12(20)18-8-11(19)9-4-3-5-10(7-9)13(14,15)16/h1,3-5,7,11,19H,6,8H2,(H2,17,18,20)
InChIKeyDEBXNYYZBCSOCB-UHFFFAOYSA-N
XLogP1.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111108599
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2-methylcyclopropyl)urea
CID 111108610
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(1-methoxypropan-2-yl)urea
CID 111108807
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1-methoxycyclobutyl)methyl]urea
CID 110019245
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea
CID 110893329
1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620
2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 106221281
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dimethylbenzamide
CID 111108691
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propoxyacetamide
CID 111108654
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propylsulfanylacetamide
CID 111108741
3-hydroxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzamide
CID 110014991

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea (CID 111108600) is 1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea is C#CCNC(=O)NCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea?
The InChIKey is DEBXNYYZBCSOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-6-17-12(20)18-8-11(19)9-4-3-5-10(7-9)13(14,15)16/h1,3-5,7,11,19H,6,8H2,(H2,17,18,20).
What are the key properties of 1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea?
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea has a molecular weight of 286.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea is sourced from PubChem (CID 111108600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).