1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O2 — CID 115605726

IUPAC1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)N(CCCO)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-7(2)14(4-3-5-15)8(16)13-6-9(10,11)12/h7,15H,3-6H2,1-2H3,(H,13,16)
InChIKeyYWDAXCSLUVVDFK-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.35
Rot. Bonds5

About 1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea

1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115605726) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea
PubChem CID115605726
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)N(CCCO)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-7(2)14(4-3-5-15)8(16)13-6-9(10,11)12/h7,15H,3-6H2,1-2H3,(H,13,16)
InChIKeyYWDAXCSLUVVDFK-UHFFFAOYSA-N
XLogP1.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

1-Tert-butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
CID 104859023
1-Ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea
CID 167047183
1-Ethyl-3-[3,3,3-trifluoro-2-[2-hydroxyethyl(methyl)amino]propyl]urea
CID 175926185
1-Cyclobutyl-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)urea
CID 102846906
4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylpiperidine-1-carboxamide
CID 104857474
N-(2,2-difluoro-3-hydroxypropyl)pyrrolidine-1-carboxamide
CID 104858624
3-(2,2-Difluoro-3-hydroxypropyl)-1,1-dimethylurea
CID 104858636
1-Cyclopropyl-3-(2,2-difluoro-3-hydroxypropyl)urea
CID 104858637
3-(2,2-Difluoro-3-hydroxypropyl)-1,1-diethylurea
CID 104858812
1-(2,2-Difluoro-3-hydroxypropyl)-3-methylurea
CID 104859024
1-(2,2-Difluoro-3-hydroxypropyl)-3-ethylurea
CID 104859026
1-Butyl-3-(2,2-difluoro-3-hydroxypropyl)urea
CID 104859027

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea (CID 115605726) is 1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea is CC(C)N(CCCO)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YWDAXCSLUVVDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-7(2)14(4-3-5-15)8(16)13-6-9(10,11)12/h7,15H,3-6H2,1-2H3,(H,13,16).
What are the key properties of 1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea?
1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115605726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).