(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

C14F26 — CID 125041813

IUPAC(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
SMILESFC(F)(F)C(F)(F)[C@@]1(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)[C@@](F)(C(F)(F)F)[C@@]1(F)C(F)(F)F
InChIInChI=1S/C14F26/c15-1(9(26,27)14(38,39)40)2(16)4(18,8(24,25)11(30,31)10(28,29)7(2,22)23)6(20,21)5(19,13(35,36)37)3(1,17)12(32,33)34/t1-,2+,3-,4+,5-/m1/s1
InChIKeyYSROAMWJNUETQB-OVVNHJGKSA-N
MW662.10 g/mol
LogP8.05
Rot. Bonds1

About (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

(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 (PubChem CID 125041813) has the molecular formula C14F26 and a molecular weight of 662.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125041813
Molecular FormulaC14F26
Molecular Weight662.10 g/mol
Exact Mass661.96
IUPAC Name(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
SMILESFC(F)(F)C(F)(F)[C@@]1(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)[C@@](F)(C(F)(F)F)[C@@]1(F)C(F)(F)F
InChIInChI=1S/C14F26/c15-1(9(26,27)14(38,39)40)2(16)4(18,8(24,25)11(30,31)10(28,29)7(2,22)23)6(20,21)5(19,13(35,36)37)3(1,17)12(32,33)34/t1-,2+,3-,4+,5-/m1/s1
InChIKeyYSROAMWJNUETQB-OVVNHJGKSA-N
XLogP8.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.10
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
1,1,2,2,3,3a,4,4,5,5,6,6,7,7,7a-pentadecafluoro-3-(trifluoromethyl)indene
CID 22508282
(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
1,1,2,2,3,4,4,5,6-nonafluoro-3-(1,1,2,2,2-pentafluoroethyl)-5,6-bis(trifluoromethyl)cyclohexane
CID 54081913
1,1,2,2,3,3,4,5-octafluoro-4,5-bis(trifluoromethyl)cyclopentane
CID 10247271
trans-(4S,6S)-1,1,2,2,3,3,4,5,5,6-decafluoro-4,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexane
CID 98047723
1,1,2,2,3,3,4,4,5,5-decafluoro-6-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)cyclohexane
CID 87754680
[2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid
CID 87155870
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is FC(F)(F)C(F)(F)[C@@]1(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)[C@@](F)(C(F)(F)F)[C@@]1(F)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is YSROAMWJNUETQB-OVVNHJGKSA-N. The full InChI is InChI=1S/C14F26/c15-1(9(26,27)14(38,39)40)2(16)4(18,8(24,25)11(30,31)10(28,29)7(2,22)23)6(20,21)5(19,13(35,36)37)3(1,17)12(32,33)34/t1-,2+,3-,4+,5-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 662.10 g/mol, XLogP of 8.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125041813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).