7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene

C21H29F — CID 139847974

IUPAC7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/CCC1CCC(C2CCc3ccc(F)cc3C2)CC1
InChIInChI=1S/C21H29F/c1-2-3-4-5-16-6-8-17(9-7-16)19-11-10-18-12-13-21(22)15-20(18)14-19/h2-3,12-13,15-17,19H,4-11,14H2,1H3/b3-2+
InChIKeyPYBYXKKJKWHLHY-NSCUHMNNSA-N
MW300.46 g/mol
LogP6.09
Rot. Bonds4

About 7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene

7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139847974) has the molecular formula C21H29F and a molecular weight of 300.46 g/mol. Its IUPAC name is 7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139847974
Molecular FormulaC21H29F
Molecular Weight300.46 g/mol
Exact Mass300.23
IUPAC Name7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/CCC1CCC(C2CCc3ccc(F)cc3C2)CC1
InChIInChI=1S/C21H29F/c1-2-3-4-5-16-6-8-17(9-7-16)19-11-10-18-12-13-21(22)15-20(18)14-19/h2-3,12-13,15-17,19H,4-11,14H2,1H3/b3-2+
InChIKeyPYBYXKKJKWHLHY-NSCUHMNNSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.46
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluorophenyl)-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139852551
7-fluoro-6-(4-fluorophenyl)-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139852837
6-fluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848472
2,6-difluoro-4-[6-[4-[(E)-pent-3-enyl]cyclohexyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzonitrile
CID 139852942
6-fluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 139867557
6-ethenyl-2-(6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 173212641
7-fluoro-6-(4-fluorophenyl)-2-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139853229
2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene
CID 91055196
1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 67590146
6-fluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139866089
2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 58839727
methane;1-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane
CID 145124798

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene (CID 139847974) is 7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene is C/C=C/CCC1CCC(C2CCc3ccc(F)cc3C2)CC1.
What is the InChIKey of 7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is PYBYXKKJKWHLHY-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H29F/c1-2-3-4-5-16-6-8-17(9-7-16)19-11-10-18-12-13-21(22)15-20(18)14-19/h2-3,12-13,15-17,19H,4-11,14H2,1H3/b3-2+.
What are the key properties of 7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene?
7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 300.46 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139847974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).