1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O3 — CID 103876113

IUPAC1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCOCC(O)CCNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O3/c1-16-4-6(14)2-3-12-7(15)13-5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15)
InChIKeyVSRKOXHLHAWSKG-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.25
Rot. Bonds6

About 1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103876113) has the molecular formula C8H15F3N2O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID103876113
Molecular FormulaC8H15F3N2O3
Molecular Weight244.21 g/mol
Exact Mass244.10
IUPAC Name1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCOCC(O)CCNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O3/c1-16-4-6(14)2-3-12-7(15)13-5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15)
InChIKeyVSRKOXHLHAWSKG-UHFFFAOYSA-N
XLogP0.25
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-Difluoroethyl)-3-(4-hydroxypentyl)urea
CID 137387215
3,3,3-trifluoro-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 103876971
1-[3-(2-Hydroxyethoxy)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 103993142
1-(4-Hydroxypentan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104145106
1-(4-Hydroxypentyl)-3-(2,2,2-trifluoroethyl)urea
CID 107268546
1-(3-Hydroxy-4-methoxybutyl)-3-(3,3,3-trifluoropropyl)urea
CID 109916132
1-(2-Hydroxy-3-methoxypropyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 110896384
1-(3-Hydroxybutyl)-3-(2,2,2-trifluoroethyl)urea
CID 111336674
1-(2-Hydroxy-3-methoxypropyl)-3-(2,2,2-trifluoroethyl)urea
CID 111425496
1-(3-Hydroxybutyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 111486942
1-(2-Hydroxy-3-methoxypropyl)-3-(3,3,3-trifluoropropyl)urea
CID 111509216
1-(3-Hydroxybutyl)-3-(3,3,3-trifluoropropyl)urea
CID 111509219

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea (CID 103876113) is 1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea is COCC(O)CCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VSRKOXHLHAWSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O3/c1-16-4-6(14)2-3-12-7(15)13-5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15).
What are the key properties of 1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 244.21 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methoxybutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103876113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).