1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea

C11H21F3N2O2 — CID 111509227

IUPAC1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N2O2/c1-4-8(2)10(3,18)7-16-9(17)15-6-5-11(12,13)14/h8,18H,4-7H2,1-3H3,(H2,15,16,17)
InChIKeyYJKJUWIBWSJASA-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.04
Rot. Bonds6

About 1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea

1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea (PubChem CID 111509227) has the molecular formula C11H21F3N2O2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea
PubChem CID111509227
Molecular FormulaC11H21F3N2O2
Molecular Weight270.30 g/mol
Exact Mass270.16
IUPAC Name1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N2O2/c1-4-8(2)10(3,18)7-16-9(17)15-6-5-11(12,13)14/h8,18H,4-7H2,1-3H3,(H2,15,16,17)
InChIKeyYJKJUWIBWSJASA-UHFFFAOYSA-N
XLogP2.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2,2-trifluoroethyl)-3-(3,3,3-trifluoropropyl)urea
CID 115662977
1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea
CID 111120801
2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
CID 115431150
1-(2-hydroxy-2,3-dimethylpentyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 111121157
1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111121003
1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120857
N-(2-hydroxy-2,3-dimethylpentyl)thiolane-2-carboxamide
CID 111477877
1-(2-hydroxy-2,3-dimethylpentyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 111120840
ethyl 2-(3,3,3-trifluoropropylcarbamoylamino)acetate
CID 60969883
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
N-(2-hydroxy-2,3-dimethylpentyl)cyclopentanecarboxamide
CID 111463685
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111121213

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea (CID 111509227) is 1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea is CCC(C)C(C)(O)CNC(=O)NCCC(F)(F)F.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is YJKJUWIBWSJASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O2/c1-4-8(2)10(3,18)7-16-9(17)15-6-5-11(12,13)14/h8,18H,4-7H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea?
1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 270.30 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 111509227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).