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

C15H17F3 — CID 178085633

IUPAC(3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene
SMILESCc1cc(C2CC[C@H]3[C@@H]2CCC3(F)F)ccc1F
InChIInChI=1S/C15H17F3/c1-9-8-10(2-5-14(9)16)11-3-4-13-12(11)6-7-15(13,17)18/h2,5,8,11-13H,3-4,6-7H2,1H3/t11?,12-,13+/m1/s1
InChIKeySLNOVDSYPCGXOB-HDYSRYHKSA-N
MW254.29 g/mol
LogP4.67
Rot. Bonds1

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

(3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene (PubChem CID 178085633) has the molecular formula C15H17F3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene
PubChem CID178085633
Molecular FormulaC15H17F3
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene
SMILESCc1cc(C2CC[C@H]3[C@@H]2CCC3(F)F)ccc1F
InChIInChI=1S/C15H17F3/c1-9-8-10(2-5-14(9)16)11-3-4-13-12(11)6-7-15(13,17)18/h2,5,8,11-13H,3-4,6-7H2,1H3/t11?,12-,13+/m1/s1
InChIKeySLNOVDSYPCGXOB-HDYSRYHKSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The IUPAC name of (3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene (CID 178085633) is (3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene.
What is the SMILES notation for (3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The canonical SMILES for (3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene is Cc1cc(C2CC[C@H]3[C@@H]2CCC3(F)F)ccc1F.
What is the InChIKey of (3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
The InChIKey is SLNOVDSYPCGXOB-HDYSRYHKSA-N. The full InChI is InChI=1S/C15H17F3/c1-9-8-10(2-5-14(9)16)11-3-4-13-12(11)6-7-15(13,17)18/h2,5,8,11-13H,3-4,6-7H2,1H3/t11?,12-,13+/m1/s1.
What are the key properties of (3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene?
(3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene has a molecular weight of 254.29 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6,6-difluoro-3-(4-fluoro-3-methylphenyl)-2,3,3a,4,5,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 178085633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).