3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran

C17H22F2O — CID 162547328

IUPAC3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran
SMILESCCCCc1ccc(CCC2=CCC(F)(F)OC2)cc1
InChIInChI=1S/C17H22F2O/c1-2-3-4-14-5-7-15(8-6-14)9-10-16-11-12-17(18,19)20-13-16/h5-8,11H,2-4,9-10,12-13H2,1H3
InChIKeyGEVASZPOCRCMAR-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.90
Rot. Bonds6

About 3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran

3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran (PubChem CID 162547328) has the molecular formula C17H22F2O and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran.

Molecular Properties

Compound Name3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran
PubChem CID162547328
Molecular FormulaC17H22F2O
Molecular Weight280.36 g/mol
Exact Mass280.16
IUPAC Name3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran
SMILESCCCCc1ccc(CCC2=CCC(F)(F)OC2)cc1
InChIInChI=1S/C17H22F2O/c1-2-3-4-14-5-7-15(8-6-14)9-10-16-11-12-17(18,19)20-13-16/h5-8,11H,2-4,9-10,12-13H2,1H3
InChIKeyGEVASZPOCRCMAR-UHFFFAOYSA-N
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
1-butyl-4-[1-(trifluoromethyl)cyclopropyl]benzene
CID 177015911
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
5-(4-butylphenyl)pentan-2-one;ethane
CID 143473141
1-butyl-4-phenylbenzene;ethane
CID 143743409
1-butyl-4-methylbenzene;trifluoroalumane
CID 175081213
1-butyl-4-(4-butylphenyl)sulfinylbenzene
CID 67534352
[2-(4-octylphenyl)oxan-2-yl]silane
CID 123244691
4-butylphenol;tungsten
CID 174758928

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran?
The IUPAC name of 3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran (CID 162547328) is 3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran.
What is the SMILES notation for 3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran?
The canonical SMILES for 3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran is CCCCc1ccc(CCC2=CCC(F)(F)OC2)cc1.
What is the InChIKey of 3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran?
The InChIKey is GEVASZPOCRCMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O/c1-2-3-4-14-5-7-15(8-6-14)9-10-16-11-12-17(18,19)20-13-16/h5-8,11H,2-4,9-10,12-13H2,1H3.
What are the key properties of 3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran?
3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran has a molecular weight of 280.36 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butylphenyl)ethyl]-6,6-difluoro-2,5-dihydropyran is sourced from PubChem (CID 162547328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).