2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene

C22H22F4 — CID 71170859

IUPAC2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene
SMILESCCC1CC2(C1)CC(C1=C(F)C3=C(F)c4c(ccc(F)c4F)CC3C1)C2
InChIInChI=1S/C22H22F4/c1-2-11-7-22(8-11)9-14(10-22)15-6-13-5-12-3-4-16(23)20(25)17(12)21(26)18(13)19(15)24/h3-4,11,13-14H,2,5-10H2,1H3
InChIKeyVCIAYHPLWJZKTI-UHFFFAOYSA-N
MW362.41 g/mol
LogP6.66
Rot. Bonds2

About 2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene

2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene (PubChem CID 71170859) has the molecular formula C22H22F4 and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene
PubChem CID71170859
Molecular FormulaC22H22F4
Molecular Weight362.41 g/mol
Exact Mass362.17
IUPAC Name2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene
SMILESCCC1CC2(C1)CC(C1=C(F)C3=C(F)c4c(ccc(F)c4F)CC3C1)C2
InChIInChI=1S/C22H22F4/c1-2-11-7-22(8-11)9-14(10-22)15-6-13-5-12-3-4-16(23)20(25)17(12)21(26)18(13)19(15)24/h3-4,11,13-14H,2,5-10H2,1H3
InChIKeyVCIAYHPLWJZKTI-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene?
The IUPAC name of 2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene (CID 71170859) is 2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene.
What is the SMILES notation for 2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene?
The canonical SMILES for 2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene is CCC1CC2(C1)CC(C1=C(F)C3=C(F)c4c(ccc(F)c4F)CC3C1)C2.
What is the InChIKey of 2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene?
The InChIKey is VCIAYHPLWJZKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4/c1-2-11-7-22(8-11)9-14(10-22)15-6-13-5-12-3-4-16(23)20(25)17(12)21(26)18(13)19(15)24/h3-4,11,13-14H,2,5-10H2,1H3.
What are the key properties of 2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene?
2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene has a molecular weight of 362.41 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethylspiro[3.3]heptan-2-yl)-3,4,5,6-tetrafluoro-9,9a-dihydro-1H-cyclopenta[b]naphthalene is sourced from PubChem (CID 71170859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).