(1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene

C14H12F6 — CID 124525533

IUPAC(1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H12F6/c15-13(16,17)11-7-4-8(12(11)14(18,19)20)10-6-2-1-5(3-6)9(7)10/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyUDUVUUDAMMECBW-XAMCCFCMSA-N
MW294.24 g/mol
LogP4.78
Rot. Bonds

About (1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene

(1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene (PubChem CID 124525533) has the molecular formula C14H12F6 and a molecular weight of 294.24 g/mol. Its IUPAC name is (1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene.

Molecular Properties

Compound Name(1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene
PubChem CID124525533
Molecular FormulaC14H12F6
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Name(1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H12F6/c15-13(16,17)11-7-4-8(12(11)14(18,19)20)10-6-2-1-5(3-6)9(7)10/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyUDUVUUDAMMECBW-XAMCCFCMSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-Bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 15837044
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)bicyclo[2.2.1]hept-1-ene
CID 19371850
9,9,10-Trifluoro-10-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene
CID 22026370
2-Fluoro-3-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 69616229
5-Fluorobicyclo[2.2.1]hept-1-ene;5,5,6-trifluoro-6-(trifluoromethyl)bicyclo[2.2.1]hept-1-ene
CID 88111546
4,5-Bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
CID 139664035
2-Fluoro-6-(trifluoromethyl)bicyclo[2.2.1]hept-1-ene
CID 174385357
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene
CID 174418847
(1R,4S)-2,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 11075204
1,8,9,10,11,11-Hexafluorotetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4,9-triene
CID 23233732
4,5-Bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene
CID 117070093
CID 177624227
CID 177624227

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene?
The IUPAC name of (1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene (CID 124525533) is (1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene.
What is the SMILES notation for (1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene?
The canonical SMILES for (1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene is FC(F)(F)C1=C(C(F)(F)F)[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene?
The InChIKey is UDUVUUDAMMECBW-XAMCCFCMSA-N. The full InChI is InChI=1S/C14H12F6/c15-13(16,17)11-7-4-8(12(11)14(18,19)20)10-6-2-1-5(3-6)9(7)10/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1.
What are the key properties of (1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene?
(1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene has a molecular weight of 294.24 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,8S)-4,5-bis(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene is sourced from PubChem (CID 124525533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).