2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene

C15H18F2O — CID 91291954

IUPAC2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCC1CCc2c(ccc(OCF)c2F)C1
InChIInChI=1S/C15H18F2O/c1-2-3-4-11-5-7-13-12(9-11)6-8-14(15(13)17)18-10-16/h2,6,8,11H,1,3-5,7,9-10H2
InChIKeySETPVQZGIXGIHW-UHFFFAOYSA-N
MW252.30 g/mol
LogP4.20
Rot. Bonds5

About 2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene

2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 91291954) has the molecular formula C15H18F2O and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene
PubChem CID91291954
Molecular FormulaC15H18F2O
Molecular Weight252.30 g/mol
Exact Mass252.13
IUPAC Name2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCC1CCc2c(ccc(OCF)c2F)C1
InChIInChI=1S/C15H18F2O/c1-2-3-4-11-5-7-13-12(9-11)6-8-14(15(13)17)18-10-16/h2,6,8,11H,1,3-5,7,9-10H2
InChIKeySETPVQZGIXGIHW-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 54.20
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

2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22044609
2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 58840028
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045227
6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 139864970
6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 139865958
4-but-3-enyl-7-(4-ethoxy-2,3-difluorophenyl)bicyclo[4.1.0]hept-1(7)-ene
CID 143612374
2-but-3-enyl-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853661
2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139848835
1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene
CID 175686321
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274
2-but-3-enyl-6-(4-but-3-enylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853030

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 91291954) is 2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene is C=CCCC1CCc2c(ccc(OCF)c2F)C1.
What is the InChIKey of 2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is SETPVQZGIXGIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O/c1-2-3-4-11-5-7-13-12(9-11)6-8-14(15(13)17)18-10-16/h2,6,8,11H,1,3-5,7,9-10H2.
What are the key properties of 2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 252.30 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 91291954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).