1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

C16H21F3N2O2 — CID 110024755

IUPAC1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESO=C(NCCc1cc(F)c(F)c(F)c1)NC1CCCCC1CO
InChIInChI=1S/C16H21F3N2O2/c17-12-7-10(8-13(18)15(12)19)5-6-20-16(23)21-14-4-2-1-3-11(14)9-22/h7-8,11,14,22H,1-6,9H2,(H2,20,21,23)
InChIKeyZRKIADPJSLHVKZ-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.50
Rot. Bonds5

About 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (PubChem CID 110024755) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
PubChem CID110024755
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESO=C(NCCc1cc(F)c(F)c(F)c1)NC1CCCCC1CO
InChIInChI=1S/C16H21F3N2O2/c17-12-7-10(8-13(18)15(12)19)5-6-20-16(23)21-14-4-2-1-3-11(14)9-22/h7-8,11,14,22H,1-6,9H2,(H2,20,21,23)
InChIKeyZRKIADPJSLHVKZ-UHFFFAOYSA-N
XLogP2.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630412
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea
CID 75424039
1-[3-(3-fluorophenyl)propyl]-3-[2-(hydroxymethyl)cyclopentyl]urea
CID 71868285
1-[2-(hydroxymethyl)cyclohexyl]-3-propylurea
CID 103722438
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630802
1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 97329057
1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 97329056
2-(3,4-difluorophenyl)-N-[2-(hydroxymethyl)cyclohexyl]acetamide
CID 103860383
1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 96569194
1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 96569161
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 111631178
1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
CID 146131747

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (CID 110024755) is 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is O=C(NCCc1cc(F)c(F)c(F)c1)NC1CCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The InChIKey is ZRKIADPJSLHVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c17-12-7-10(8-13(18)15(12)19)5-6-20-16(23)21-14-4-2-1-3-11(14)9-22/h7-8,11,14,22H,1-6,9H2,(H2,20,21,23).
What are the key properties of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea has a molecular weight of 330.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is sourced from PubChem (CID 110024755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).