1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea

C16H15F3N2O2 — CID 111618299

IUPAC1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea
SMILESO=C(NCCCO)Nc1ccccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H15F3N2O2/c17-12-8-10(9-13(18)15(12)19)11-4-1-2-5-14(11)21-16(23)20-6-3-7-22/h1-2,4-5,8-9,22H,3,6-7H2,(H2,20,21,23)
InChIKeyKRYLUTUXDBTEIF-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.27
Rot. Bonds5

About 1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea

1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea (PubChem CID 111618299) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea
PubChem CID111618299
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea
SMILESO=C(NCCCO)Nc1ccccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H15F3N2O2/c17-12-8-10(9-13(18)15(12)19)11-4-1-2-5-14(11)21-16(23)20-6-3-7-22/h1-2,4-5,8-9,22H,3,6-7H2,(H2,20,21,23)
InChIKeyKRYLUTUXDBTEIF-UHFFFAOYSA-N
XLogP3.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-(2-thiophen-2-ylphenyl)urea
CID 110891086
1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea
CID 75438861
1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577
7-amino-N-[2-(3,4,5-trifluorophenyl)phenyl]heptanamide;hydrochloride
CID 119813719
1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108887689
1-(2,4-difluorophenyl)-3-(5-hydroxypentyl)urea
CID 107302722
1-(2,4-difluorophenyl)-3-(6-hydroxyhexyl)urea
CID 103918695
1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea
CID 111566381
1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-phenylphenyl)urea
CID 74228460
N-[2-(3,4,5-trifluorophenyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119340819
1-(3-hydroxypropyl)-3-(2-propoxyphenyl)urea
CID 110890857
1-(2-fluorophenyl)-3-[3-(2-methoxyethoxy)propyl]urea
CID 24588095

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea (CID 111618299) is 1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea is O=C(NCCCO)Nc1ccccc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea?
The InChIKey is KRYLUTUXDBTEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c17-12-8-10(9-13(18)15(12)19)11-4-1-2-5-14(11)21-16(23)20-6-3-7-22/h1-2,4-5,8-9,22H,3,6-7H2,(H2,20,21,23).
What are the key properties of 1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea?
1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea has a molecular weight of 324.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea is sourced from PubChem (CID 111618299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).