1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea

C13H17F3N2O3 — CID 111483054

IUPAC1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea
SMILESCOc1cccc(C(O)CNC(=O)NCCC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3/c1-21-10-4-2-3-9(7-10)11(19)8-18-12(20)17-6-5-13(14,15)16/h2-4,7,11,19H,5-6,8H2,1H3,(H2,17,18,20)
InChIKeyIIZPKUAZWVLJKU-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.98
Rot. Bonds6

About 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea

1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea (PubChem CID 111483054) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea
PubChem CID111483054
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea
SMILESCOc1cccc(C(O)CNC(=O)NCCC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3/c1-21-10-4-2-3-9(7-10)11(19)8-18-12(20)17-6-5-13(14,15)16/h2-4,7,11,19H,5-6,8H2,1H3,(H2,17,18,20)
InChIKeyIIZPKUAZWVLJKU-UHFFFAOYSA-N
XLogP1.98
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(4-methylpentyl)urea
CID 111115159
methyl N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamate
CID 110663358
1-(cyclopropylmethyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111115133
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4,4-dimethylpentanamide
CID 111437211
1-(2,6-dimethylphenyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111116787
1-(3-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)ethanol
CID 78966811
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474662
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 111115027
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-methylpentan-2-yl)urea
CID 111115210
1-(2-tert-butylphenyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111116768
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(methylamino)acetamide
CID 119765490
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]butanamide
CID 112510090

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea (CID 111483054) is 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea is COc1cccc(C(O)CNC(=O)NCCC(F)(F)F)c1.
What is the InChIKey of 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is IIZPKUAZWVLJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-21-10-4-2-3-9(7-10)11(19)8-18-12(20)17-6-5-13(14,15)16/h2-4,7,11,19H,5-6,8H2,1H3,(H2,17,18,20).
What are the key properties of 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea?
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 306.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 111483054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).