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

C18H23F3N2O2 — CID 86994312

IUPAC1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCC(C)COCCCNC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O2/c1-14(2)13-25-11-5-10-23-17(24)22-9-4-7-15-6-3-8-16(12-15)18(19,20)21/h3,6,8,12,14H,5,9-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyGXRVGAIXHUEOQJ-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.42
Rot. Bonds7

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

1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 86994312) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID86994312
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCC(C)COCCCNC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O2/c1-14(2)13-25-11-5-10-23-17(24)22-9-4-7-15-6-3-8-16(12-15)18(19,20)21/h3,6,8,12,14H,5,9-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyGXRVGAIXHUEOQJ-UHFFFAOYSA-N
XLogP3.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
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-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78856359
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
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
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-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136921229
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111800368
2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548151
1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553777

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 86994312) is 1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is CC(C)COCCCNC(=O)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is GXRVGAIXHUEOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-14(2)13-25-11-5-10-23-17(24)22-9-4-7-15-6-3-8-16(12-15)18(19,20)21/h3,6,8,12,14H,5,9-11,13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 356.39 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 86994312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).