(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene

C11F20 — CID 76965926

IUPAC(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene
SMILESFC1(F)C(F)(F)C(F)(F)[C@]2(F)[C@](F)(C1(F)F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)F
InChIInChI=1S/C11F20/c12-1-2(13,6(19,20)10(27,28)9(25,26)4(1,15)16)5(17,18)8(23,24)7(21,22)3(1,14)11(29,30)31/t1-,2+,3-/m0/s1
InChIKeyLWRNQOBXRHWPGE-MGGFGJSXSA-N
MW512.08 g/mol
LogP6.15
Rot. Bonds

About (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene

(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene (PubChem CID 76965926) has the molecular formula C11F20 and a molecular weight of 512.08 g/mol. Its IUPAC name is (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene
PubChem CID76965926
Molecular FormulaC11F20
Molecular Weight512.08 g/mol
Exact Mass511.97
IUPAC Name(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene
SMILESFC1(F)C(F)(F)C(F)(F)[C@]2(F)[C@](F)(C1(F)F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)F
InChIInChI=1S/C11F20/c12-1-2(13,6(19,20)10(27,28)9(25,26)4(1,15)16)5(17,18)8(23,24)7(21,22)3(1,14)11(29,30)31/t1-,2+,3-/m0/s1
InChIKeyLWRNQOBXRHWPGE-MGGFGJSXSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene with MolForge

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Related Compounds

(4aR,8R,8aR)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene
CID 76965921
1,1,2,2,3,3a,4,4,5,5,6,6,7,7,7a-pentadecafluoro-3-(trifluoromethyl)indene
CID 22508282
(4aR,7R,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,8,8,8a-heptadecafluoro-7-(trifluoromethyl)naphthalene
CID 98966166
1,1,2,2,3,3,4,5-octafluoro-4,5-bis(trifluoromethyl)cyclopentane
CID 10247271
(4aS,6S,7S,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,7,8,8a-pentadecafluoro-8-(1,1,2,2,2-pentafluoroethyl)-6,7-bis(trifluoromethyl)naphthalene
CID 97291011
(4aS,6R,7R,8R,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,7,8,8a-pentadecafluoro-8-(1,1,2,2,2-pentafluoroethyl)-6,7-bis(trifluoromethyl)naphthalene
CID 125041813
1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane
CID 87967323
1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane
CID 19898572
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-[1,1,2,2-tetrafluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]cyclohexane
CID 138394265
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-[2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-1-(trifluoromethyl)cyclooctyl]cyclooctane
CID 88806800
2,2,3,3,4,4,5,6,6-nonafluoro-1,5-bis(trifluoromethyl)cyclohexan-1-amine
CID 87889098
1,1,2,2,3,4,4,5,6-nonafluoro-3-(1,1,2,2,2-pentafluoroethyl)-5,6-bis(trifluoromethyl)cyclohexane
CID 54081913

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene?
The IUPAC name of (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene (CID 76965926) is (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene.
What is the SMILES notation for (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene?
The canonical SMILES for (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene is FC1(F)C(F)(F)C(F)(F)[C@]2(F)[C@](F)(C1(F)F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)F.
What is the InChIKey of (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene?
The InChIKey is LWRNQOBXRHWPGE-MGGFGJSXSA-N. The full InChI is InChI=1S/C11F20/c12-1-2(13,6(19,20)10(27,28)9(25,26)4(1,15)16)5(17,18)8(23,24)7(21,22)3(1,14)11(29,30)31/t1-,2+,3-/m0/s1.
What are the key properties of (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene?
(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene has a molecular weight of 512.08 g/mol, XLogP of 6.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-(trifluoromethyl)naphthalene is sourced from PubChem (CID 76965926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).