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

C9H17F3N2O2 — CID 107198916

IUPAC1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(CCCCCO)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-14(5-3-2-4-6-15)8(16)13-7-9(10,11)12/h15H,2-7H2,1H3,(H,13,16)
InChIKeyBZMGEJHAEMAYCX-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.35
Rot. Bonds6

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

1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 107198916) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID107198916
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(CCCCCO)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-14(5-3-2-4-6-15)8(16)13-7-9(10,11)12/h15H,2-7H2,1H3,(H,13,16)
InChIKeyBZMGEJHAEMAYCX-UHFFFAOYSA-N
XLogP1.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
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
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-(5-Hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
CID 107302714
1-(5-Hydroxypentyl)-3-(trifluoromethyl)urea
CID 108865969
1-[(2R)-4-hydroxybutan-2-yl]-3-(5,5,5-trifluoropentyl)urea
CID 109623026
1-(2-Hydroxyethyl)-1-methyl-3-(5,5,5-trifluoropentyl)urea
CID 109924888
1-(5-Hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 111474170
1-(2,2-Difluoroethyl)-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
CID 112045564
1-(5-Hydroxypentan-2-yl)-3-(3,3,3-trifluoropropyl)urea
CID 112137346
3-(5-Hydroxypentan-2-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea
CID 112143253
1-(2,2-Difluoroethyl)-3-(5-hydroxypentan-2-yl)-1-methylurea
CID 112143398

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (CID 107198916) is 1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is CN(CCCCCO)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BZMGEJHAEMAYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-14(5-3-2-4-6-15)8(16)13-7-9(10,11)12/h15H,2-7H2,1H3,(H,13,16).
What are the key properties of 1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxypentyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 107198916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).