1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

C15H21F3N2O2 — CID 110024736

IUPAC1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCC(O)CN(C(=O)NCCc1cc(F)c(F)c(F)c1)C(C)C
InChIInChI=1S/C15H21F3N2O2/c1-9(2)20(8-10(3)21)15(22)19-5-4-11-6-12(16)14(18)13(17)7-11/h6-7,9-10,21H,4-5,8H2,1-3H3,(H,19,22)
InChIKeyKTCCBOWZHJISQN-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.45
Rot. Bonds6

About 1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea

1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (PubChem CID 110024736) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
PubChem CID110024736
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCC(O)CN(C(=O)NCCc1cc(F)c(F)c(F)c1)C(C)C
InChIInChI=1S/C15H21F3N2O2/c1-9(2)20(8-10(3)21)15(22)19-5-4-11-6-12(16)14(18)13(17)7-11/h6-7,9-10,21H,4-5,8H2,1-3H3,(H,19,22)
InChIKeyKTCCBOWZHJISQN-UHFFFAOYSA-N
XLogP2.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
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-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
CID 110024714
1-(2-hydroxy-3-methylpentyl)-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
CID 110024785
3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122011279
2-[2-(3-fluorophenyl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 61202292
N-[3-hydroxy-1-oxo-1-[2-(3,4,5-trifluorophenyl)ethylamino]butan-2-yl]cyclopropanecarboxamide
CID 110026638
3-(4-fluorophenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111112642
3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111969782
N-[2-(4-fluorophenyl)ethyl]-2-[2-hydroxypropyl(methyl)amino]acetamide
CID 62334683
3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003314
1-benzyl-3-[2-(4-bromophenyl)ethyl]-1-propan-2-ylurea
CID 108902247
1-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-(2-phenylethyl)-1-propan-2-ylurea
CID 52521276
3-(5-fluoro-2-piperidin-1-ylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111969732

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The IUPAC name of 1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea (CID 110024736) is 1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The canonical SMILES for 1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is CC(O)CN(C(=O)NCCc1cc(F)c(F)c(F)c1)C(C)C.
What is the InChIKey of 1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
The InChIKey is KTCCBOWZHJISQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-9(2)20(8-10(3)21)15(22)19-5-4-11-6-12(16)14(18)13(17)7-11/h6-7,9-10,21H,4-5,8H2,1-3H3,(H,19,22).
What are the key properties of 1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea?
1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea has a molecular weight of 318.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-1-propan-2-yl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea is sourced from PubChem (CID 110024736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).