(3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene

C14H22F2 — CID 178021547

IUPAC(3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESFC1(F)C[C@H]2CC(C3CCCCC3)C[C@H]2C1
InChIInChI=1S/C14H22F2/c15-14(16)8-12-6-11(7-13(12)9-14)10-4-2-1-3-5-10/h10-13H,1-9H2/t11?,12-,13+
InChIKeyJWMVLLXTZKEFCM-YHWZYXNKSA-N
MW228.33 g/mol
LogP4.64
Rot. Bonds1

About (3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene

(3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene (PubChem CID 178021547) has the molecular formula C14H22F2 and a molecular weight of 228.33 g/mol. Its IUPAC name is (3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name(3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene
PubChem CID178021547
Molecular FormulaC14H22F2
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESFC1(F)C[C@H]2CC(C3CCCCC3)C[C@H]2C1
InChIInChI=1S/C14H22F2/c15-14(16)8-12-6-11(7-13(12)9-14)10-4-2-1-3-5-10/h10-13H,1-9H2/t11?,12-,13+
InChIKeyJWMVLLXTZKEFCM-YHWZYXNKSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The IUPAC name of (3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene (CID 178021547) is (3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene.
What is the SMILES notation for (3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The canonical SMILES for (3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene is FC1(F)C[C@H]2CC(C3CCCCC3)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The InChIKey is JWMVLLXTZKEFCM-YHWZYXNKSA-N. The full InChI is InChI=1S/C14H22F2/c15-14(16)8-12-6-11(7-13(12)9-14)10-4-2-1-3-5-10/h10-13H,1-9H2/t11?,12-,13+.
What are the key properties of (3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
(3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene has a molecular weight of 228.33 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-cyclohexyl-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 178021547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).