1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea

C11H21F3N2O2 — CID 111483066

IUPAC1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea
SMILESCCC(CC)C(O)CNC(=O)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N2O2/c1-3-8(4-2)9(17)7-16-10(18)15-6-5-11(12,13)14/h8-9,17H,3-7H2,1-2H3,(H2,15,16,18)
InChIKeyBTFQZWIFNVOONT-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.04
Rot. Bonds7

About 1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea

1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea (PubChem CID 111483066) has the molecular formula C11H21F3N2O2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea
PubChem CID111483066
Molecular FormulaC11H21F3N2O2
Molecular Weight270.30 g/mol
Exact Mass270.16
IUPAC Name1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea
SMILESCCC(CC)C(O)CNC(=O)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N2O2/c1-3-8(4-2)9(17)7-16-10(18)15-6-5-11(12,13)14/h8-9,17H,3-7H2,1-2H3,(H2,15,16,18)
InChIKeyBTFQZWIFNVOONT-UHFFFAOYSA-N
XLogP2.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea (CID 111483066) is 1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea is CCC(CC)C(O)CNC(=O)NCCC(F)(F)F.
What is the InChIKey of 1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is BTFQZWIFNVOONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O2/c1-3-8(4-2)9(17)7-16-10(18)15-6-5-11(12,13)14/h8-9,17H,3-7H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea?
1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 270.30 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-hydroxypentyl)-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 111483066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).