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

C16H19F3N2O2 — CID 111504380

IUPAC1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCC(CCO)CNC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O2/c1-12(7-9-22)11-21-15(23)20-8-3-5-13-4-2-6-14(10-13)16(17,18)19/h2,4,6,10,12,22H,7-9,11H2,1H3,(H2,20,21,23)
InChIKeyMHEVCAIRQYADGW-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.37
Rot. Bonds5

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

1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 111504380) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID111504380
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCC(CCO)CNC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O2/c1-12(7-9-22)11-21-15(23)20-8-3-5-13-4-2-6-14(10-13)16(17,18)19/h2,4,6,10,12,22H,7-9,11H2,1H3,(H2,20,21,23)
InChIKeyMHEVCAIRQYADGW-UHFFFAOYSA-N
XLogP2.37
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.37
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-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78856359
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 86994312
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
1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78879719
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 57429633
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111800368

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 111504380) is 1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is CC(CCO)CNC(=O)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is MHEVCAIRQYADGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-12(7-9-22)11-21-15(23)20-8-3-5-13-4-2-6-14(10-13)16(17,18)19/h2,4,6,10,12,22H,7-9,11H2,1H3,(H2,20,21,23).
What are the key properties of 1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 328.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 111504380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).