1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea

C13H15FN2O2 — CID 54922681

IUPAC1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C13H15FN2O2/c1-2-7-15-13(18)16-12-6-5-11(14)9-10(12)4-3-8-17/h5-6,9,17H,2,7-8H2,1H3,(H2,15,16,18)
InChIKeyQHMRSUXAKIDCHA-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.70
Rot. Bonds3

About 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea

1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea (PubChem CID 54922681) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea.

Molecular Properties

Compound Name1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
PubChem CID54922681
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C13H15FN2O2/c1-2-7-15-13(18)16-12-6-5-11(14)9-10(12)4-3-8-17/h5-6,9,17H,2,7-8H2,1H3,(H2,15,16,18)
InChIKeyQHMRSUXAKIDCHA-UHFFFAOYSA-N
XLogP1.70
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 60804187
1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 65435292
1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
CID 60815059
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520912
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 54922451
2-tert-butylsulfanyl-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 60804365
2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 54922634
5-fluoro-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]pyridine-2-carboxamide
CID 104639388
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-5-methylfuran-3-carboxamide
CID 114822142
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828189
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
CID 60814929
5-fluoro-N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]pyridine-3-carboxamide
CID 104786278

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea?
The IUPAC name of 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea (CID 54922681) is 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea.
What is the SMILES notation for 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea?
The canonical SMILES for 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea is CCCNC(=O)Nc1ccc(F)cc1C#CCO.
What is the InChIKey of 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea?
The InChIKey is QHMRSUXAKIDCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-2-7-15-13(18)16-12-6-5-11(14)9-10(12)4-3-8-17/h5-6,9,17H,2,7-8H2,1H3,(H2,15,16,18).
What are the key properties of 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea?
1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea has a molecular weight of 250.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea is sourced from PubChem (CID 54922681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).