1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O2 — CID 107302714

IUPAC1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCCCO)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c9-8(10,11)6-13-7(15)12-4-2-1-3-5-14/h14H,1-6H2,(H2,12,13,15)
InChIKeySXHZHUCBHKBOOO-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.01
Rot. Bonds6

About 1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea

1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 107302714) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID107302714
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCCCCO)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c9-8(10,11)6-13-7(15)12-4-2-1-3-5-14/h14H,1-6H2,(H2,12,13,15)
InChIKeySXHZHUCBHKBOOO-UHFFFAOYSA-N
XLogP1.01
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.01
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-(2,2-Difluoroethyl)-3-(4-hydroxypentyl)urea
CID 137387215
[5-Hydroxy-2-(trifluoromethyl)pentyl]urea
CID 151699569
1-(5-Hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 103859162
1-(6-Hydroxyhexyl)-3-(2,2,2-trifluoroethyl)urea
CID 103918289
1-(4-Hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
CID 106843863
1-(5-Hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 107198916
1-(4-Hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
CID 107268546
1-(5-Hydroxypentyl)-3-(trifluoromethyl)urea
CID 108865969
1-[(2R)-4-hydroxybutan-2-yl]-3-(5,5,5-trifluoropentyl)urea
CID 109623026
1-(2-Hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
CID 111119377
1-(1-Hydroxypentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 111450096
1-(5-Hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 111474170

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea (CID 107302714) is 1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCCCCCO)NCC(F)(F)F.
What is the InChIKey of 1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SXHZHUCBHKBOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c9-8(10,11)6-13-7(15)12-4-2-1-3-5-14/h14H,1-6H2,(H2,12,13,15).
What are the key properties of 1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea?
1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 228.21 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 107302714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).