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

C14H15F3N2O2 — CID 110892280

IUPAC1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)NCCCO
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)12-6-1-4-11(10-12)5-2-7-18-13(21)19-8-3-9-20/h1,4,6,10,20H,3,7-9H2,(H2,18,19,21)
InChIKeyOHCHWPMOWOFJBX-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.74
Rot. Bonds4

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

1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 110892280) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID110892280
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)NCCCO
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)12-6-1-4-11(10-12)5-2-7-18-13(21)19-8-3-9-20/h1,4,6,10,20H,3,7-9H2,(H2,18,19,21)
InChIKeyOHCHWPMOWOFJBX-UHFFFAOYSA-N
XLogP1.74
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78856359
1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 86994312
1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 111504380
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 86874101
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
1-(3-hydroxypropyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 110894379

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 110892280) is 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is O=C(NCC#Cc1cccc(C(F)(F)F)c1)NCCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is OHCHWPMOWOFJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c15-14(16,17)12-6-1-4-11(10-12)5-2-7-18-13(21)19-8-3-9-20/h1,4,6,10,20H,3,7-9H2,(H2,18,19,21).
What are the key properties of 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 300.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 110892280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).