1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea

C10H19F3N2O2 — CID 111474170

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(CO)CCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2O2/c1-9(2,7-16)4-3-5-14-8(17)15-6-10(11,12)13/h16H,3-7H2,1-2H3,(H2,14,15,17)
InChIKeyWUFSYBASMDYSHL-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.65
Rot. Bonds6

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 111474170) has the molecular formula C10H19F3N2O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID111474170
Molecular FormulaC10H19F3N2O2
Molecular Weight256.27 g/mol
Exact Mass256.14
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(CO)CCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2O2/c1-9(2,7-16)4-3-5-14-8(17)15-6-10(11,12)13/h16H,3-7H2,1-2H3,(H2,14,15,17)
InChIKeyWUFSYBASMDYSHL-UHFFFAOYSA-N
XLogP1.65
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
CID 71857215
1-Cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
CID 71922250
3-(hydroxymethyl)-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)piperidine-1-carboxamide
CID 75506486
(2S)-2-(hydroxymethyl)-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)pyrrolidine-1-carboxamide
CID 75506487
[5-Hydroxy-2-(trifluoromethyl)pentyl]urea
CID 151699569
(2R)-2-(hydroxymethyl)-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)pyrrolidine-1-carboxamide
CID 75484952
(2R)-2-(hydroxymethyl)-N-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]pyrrolidine-1-carboxamide
CID 97306489
(2R)-2-(hydroxymethyl)-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]pyrrolidine-1-carboxamide
CID 97306490
(3S)-3-(hydroxymethyl)-N-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]piperidine-1-carboxamide
CID 97830994
(3S)-3-(hydroxymethyl)-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]piperidine-1-carboxamide
CID 97830995
(3R)-3-(hydroxymethyl)-N-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]piperidine-1-carboxamide
CID 97830997
(3R)-3-(hydroxymethyl)-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]piperidine-1-carboxamide
CID 97830998

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea (CID 111474170) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea is CC(C)(CO)CCCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WUFSYBASMDYSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O2/c1-9(2,7-16)4-3-5-14-8(17)15-6-10(11,12)13/h16H,3-7H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 256.27 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 111474170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).