1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea

C13H17F3N2O3 — CID 111437785

IUPAC1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCc1cc(NC(=O)NCCCO)ccc1OCC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c1-9-7-10(18-12(20)17-5-2-6-19)3-4-11(9)21-8-13(14,15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H2,17,18,20)
InChIKeyXQBSCLZDAFCTDE-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.44
Rot. Bonds6

About 1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea

1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 111437785) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
PubChem CID111437785
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCc1cc(NC(=O)NCCCO)ccc1OCC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c1-9-7-10(18-12(20)17-5-2-6-19)3-4-11(9)21-8-13(14,15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H2,17,18,20)
InChIKeyXQBSCLZDAFCTDE-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylsulfinylethyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 71992089
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 95774170
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)urea
CID 60597825
2-hydroxy-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-phenylacetamide
CID 111539253
2-(1-hydroxycyclopentyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 111539254
1-(2-hydroxyethyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 47237417
1-amino-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]cyclohexane-1-carboxamide
CID 119329926
N-(3-hydroxypropyl)-N'-[4-methyl-3-(trifluoromethyl)phenyl]oxamide
CID 110893263
3-methyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)anilino]butanoic acid
CID 149436683
1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea
CID 95774172
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea (CID 111437785) is 1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea is Cc1cc(NC(=O)NCCCO)ccc1OCC(F)(F)F.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea?
The InChIKey is XQBSCLZDAFCTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-9-7-10(18-12(20)17-5-2-6-19)3-4-11(9)21-8-13(14,15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea?
1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 306.28 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 111437785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).