1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C15H17FN2O3 — CID 111573295

IUPAC1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESC#CCOc1cc(F)ccc1NC(=O)NCC1(CO)CC1
InChIInChI=1S/C15H17FN2O3/c1-2-7-21-13-8-11(16)3-4-12(13)18-14(20)17-9-15(10-19)5-6-15/h1,3-4,8,19H,5-7,9-10H2,(H2,17,18,20)
InChIKeyOWWZUGFMVULHDC-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.73
Rot. Bonds6

About 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 111573295) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID111573295
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESC#CCOc1cc(F)ccc1NC(=O)NCC1(CO)CC1
InChIInChI=1S/C15H17FN2O3/c1-2-7-21-13-8-11(16)3-4-12(13)18-14(20)17-9-15(10-19)5-6-15/h1,3-4,8,19H,5-7,9-10H2,(H2,17,18,20)
InChIKeyOWWZUGFMVULHDC-UHFFFAOYSA-N
XLogP1.73
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-methoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572987
1-(2,4-difluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683139
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111475233
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111475245
1-[2-(cyclopropylmethoxy)-4-fluorophenyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111453694
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111475241
1-(5-fluoro-2-prop-2-ynoxyphenyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111475282
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111475239
1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea
CID 111475231
1-(2-fluoro-5-methylphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572929
N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide
CID 119049400
(2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide
CID 124847101

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 111573295) is 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is C#CCOc1cc(F)ccc1NC(=O)NCC1(CO)CC1.
What is the InChIKey of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is OWWZUGFMVULHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-2-7-21-13-8-11(16)3-4-12(13)18-14(20)17-9-15(10-19)5-6-15/h1,3-4,8,19H,5-7,9-10H2,(H2,17,18,20).
What are the key properties of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 292.31 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 111573295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).