1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C7H13F3N2O2 — CID 75885229

IUPAC1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O2/c1-2-5(3-13)12-6(14)11-4-7(8,9)10/h5,13H,2-4H2,1H3,(H2,11,12,14)
InChIKeyPZVZCCVTISVNRH-UHFFFAOYSA-N
MW214.19 g/mol
LogP0.62
Rot. Bonds4

About 1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 75885229) has the molecular formula C7H13F3N2O2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID75885229
Molecular FormulaC7H13F3N2O2
Molecular Weight214.19 g/mol
Exact Mass214.09
IUPAC Name1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(CO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O2/c1-2-5(3-13)12-6(14)11-4-7(8,9)10/h5,13H,2-4H2,1H3,(H2,11,12,14)
InChIKeyPZVZCCVTISVNRH-UHFFFAOYSA-N
XLogP0.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 57328124
1-ethyl-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 57328330
1-tert-butyl-3-[(1R)-1-(hydroxymethyl)propyl]urea
CID 72196934
1-[(1R)-1-(hydroxymethyl)propyl]-3-propyl-urea
CID 72196935
1-butyl-3-[(1R)-1-(hydroxymethyl)propyl]urea
CID 72196936
1,3-bis[(1R)-1-(hydroxymethyl)propyl]urea
CID 72197123
3-[(1R)-1-(hydroxymethyl)propyl]-1,1-dimethyl-urea
CID 72197124
(4,4,4-Trifluoro-1-hydroxybutan-2-yl)urea
CID 89360509
2-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]propan-2-ylcarbamic acid
CID 89543709
1-(3-Hydroxypropyl)-3-(trifluoromethyl)urea
CID 108865955
1-Hydroxypropan-2-ylurea;1,1,1-trifluoroethane
CID 143473747
Ethane;1-methyl-3-(1,1,1-trifluoro-3-hydroxypropan-2-yl)urea
CID 166119207

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 75885229) is 1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CCC(CO)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is PZVZCCVTISVNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O2/c1-2-5(3-13)12-6(14)11-4-7(8,9)10/h5,13H,2-4H2,1H3,(H2,11,12,14).
What are the key properties of 1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 214.19 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 75885229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).