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

C9H17F3N2O2 — CID 103859162

IUPAC1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CO)CCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-7(5-15)3-2-4-13-8(16)14-6-9(10,11)12/h7,15H,2-6H2,1H3,(H2,13,14,16)
InChIKeyOPCKLDPRONQKDD-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.26
Rot. Bonds6

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

1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103859162) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID103859162
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(CO)CCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-7(5-15)3-2-4-13-8(16)14-6-9(10,11)12/h7,15H,2-6H2,1H3,(H2,13,14,16)
InChIKeyOPCKLDPRONQKDD-UHFFFAOYSA-N
XLogP1.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.26
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

3-(hydroxymethyl)-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)piperidine-1-carboxamide
CID 75506486
1-(4,4-difluorocyclohexyl)-3-[(2S)-1-hydroxy-4-methylpentan-2-yl]urea
CID 124286887
2,2,2-trifluoro-N-(5-hydroxy-2-methylpentyl)acetamide
CID 87580737
N-[5,5,5-trifluoro-4-(hydroxymethyl)pentyl]acetamide
CID 88125185
[5-Hydroxy-2-(trifluoromethyl)pentyl]urea
CID 151699569
(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
(4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 99827538
(4R)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 99827539
1-(3-Ethyl-2-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
CID 103657852

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea (CID 103859162) is 1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea is CC(CO)CCCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is OPCKLDPRONQKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-7(5-15)3-2-4-13-8(16)14-6-9(10,11)12/h7,15H,2-6H2,1H3,(H2,13,14,16).
What are the key properties of 1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea?
1-(5-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.26, 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-methylpentyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103859162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).