1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea

C17H25FN2O2 — CID 71922249

IUPAC1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCC(C)(CO)CCCNC(=O)NC1(c2cccc(F)c2)CC1
InChIInChI=1S/C17H25FN2O2/c1-16(2,12-21)7-4-10-19-15(22)20-17(8-9-17)13-5-3-6-14(18)11-13/h3,5-6,11,21H,4,7-10,12H2,1-2H3,(H2,19,20,22)
InChIKeyYNWLMCTWAWVSKO-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.91
Rot. Bonds7

About 1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea

1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea (PubChem CID 71922249) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea
PubChem CID71922249
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCC(C)(CO)CCCNC(=O)NC1(c2cccc(F)c2)CC1
InChIInChI=1S/C17H25FN2O2/c1-16(2,12-21)7-4-10-19-15(22)20-17(8-9-17)13-5-3-6-14(18)11-13/h3,5-6,11,21H,4,7-10,12H2,1-2H3,(H2,19,20,22)
InChIKeyYNWLMCTWAWVSKO-UHFFFAOYSA-N
XLogP2.91
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The IUPAC name of 1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea (CID 71922249) is 1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The canonical SMILES for 1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea is CC(C)(CO)CCCNC(=O)NC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The InChIKey is YNWLMCTWAWVSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-16(2,12-21)7-4-10-19-15(22)20-17(8-9-17)13-5-3-6-14(18)11-13/h3,5-6,11,21H,4,7-10,12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea?
1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea has a molecular weight of 308.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)cyclopropyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea is sourced from PubChem (CID 71922249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).