3-butyl-6-fluorochromen-2-one

C13H13FO2 — CID 162411608

IUPAC3-butyl-6-fluorochromen-2-one
SMILESCCCCc1cc2cc(F)ccc2oc1=O
InChIInChI=1S/C13H13FO2/c1-2-3-4-9-7-10-8-11(14)5-6-12(10)16-13(9)15/h5-8H,2-4H2,1H3
InChIKeyWJDXZJZTGMMNIP-UHFFFAOYSA-N
MW220.24 g/mol
LogP3.27
Rot. Bonds3

About 3-butyl-6-fluorochromen-2-one

3-butyl-6-fluorochromen-2-one (PubChem CID 162411608) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is 3-butyl-6-fluorochromen-2-one.

Molecular Properties

Compound Name3-butyl-6-fluorochromen-2-one
PubChem CID162411608
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Name3-butyl-6-fluorochromen-2-one
SMILESCCCCc1cc2cc(F)ccc2oc1=O
InChIInChI=1S/C13H13FO2/c1-2-3-4-9-7-10-8-11(14)5-6-12(10)16-13(9)15/h5-8H,2-4H2,1H3
InChIKeyWJDXZJZTGMMNIP-UHFFFAOYSA-N
XLogP3.27
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6-bromo-3-ethylchromen-2-one
CID 53243812
1-(5-fluoro-1-benzofuran-2-yl)propan-1-one
CID 65426130
2,4-difluoro-1-pentylbenzene
CID 20770613
2-(5-fluoro-1-benzofuran-2-yl)heptan-2-ol
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6-fluoro-N,N-dimethyl-2-oxochromene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-fluorochromen-2-one?
The IUPAC name of 3-butyl-6-fluorochromen-2-one (CID 162411608) is 3-butyl-6-fluorochromen-2-one.
What is the SMILES notation for 3-butyl-6-fluorochromen-2-one?
The canonical SMILES for 3-butyl-6-fluorochromen-2-one is CCCCc1cc2cc(F)ccc2oc1=O.
What is the InChIKey of 3-butyl-6-fluorochromen-2-one?
The InChIKey is WJDXZJZTGMMNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2/c1-2-3-4-9-7-10-8-11(14)5-6-12(10)16-13(9)15/h5-8H,2-4H2,1H3.
What are the key properties of 3-butyl-6-fluorochromen-2-one?
3-butyl-6-fluorochromen-2-one has a molecular weight of 220.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-fluorochromen-2-one is sourced from PubChem (CID 162411608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).