(4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene

C21H16F6 — CID 155096008

IUPAC(4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene
SMILESCC1(C)C[C@]2(C)c3cc(C(F)(F)F)cc4c3C12c1ccc(C(F)(F)F)cc1-4
InChIInChI=1S/C21H16F6/c1-17(2)9-18(3)15-8-11(21(25,26)27)7-13-12-6-10(20(22,23)24)4-5-14(12)19(17,18)16(13)15/h4-8H,9H2,1-3H3/t18-,19?/m1/s1
InChIKeyKXJBIADVWNKAKU-MRTLOADZSA-N
MW382.35 g/mol
LogP6.69
Rot. Bonds

About (4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene

(4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene (PubChem CID 155096008) has the molecular formula C21H16F6 and a molecular weight of 382.35 g/mol. Its IUPAC name is (4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene.

Molecular Properties

Compound Name(4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene
PubChem CID155096008
Molecular FormulaC21H16F6
Molecular Weight382.35 g/mol
Exact Mass382.12
IUPAC Name(4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene
SMILESCC1(C)C[C@]2(C)c3cc(C(F)(F)F)cc4c3C12c1ccc(C(F)(F)F)cc1-4
InChIInChI=1S/C21H16F6/c1-17(2)9-18(3)15-8-11(21(25,26)27)7-13-12-6-10(20(22,23)24)4-5-14(12)19(17,18)16(13)15/h4-8H,9H2,1-3H3/t18-,19?/m1/s1
InChIKeyKXJBIADVWNKAKU-MRTLOADZSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene?
The IUPAC name of (4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene (CID 155096008) is (4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene.
What is the SMILES notation for (4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene?
The canonical SMILES for (4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene is CC1(C)C[C@]2(C)c3cc(C(F)(F)F)cc4c3C12c1ccc(C(F)(F)F)cc1-4.
What is the InChIKey of (4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene?
The InChIKey is KXJBIADVWNKAKU-MRTLOADZSA-N. The full InChI is InChI=1S/C21H16F6/c1-17(2)9-18(3)15-8-11(21(25,26)27)7-13-12-6-10(20(22,23)24)4-5-14(12)19(17,18)16(13)15/h4-8H,9H2,1-3H3/t18-,19?/m1/s1.
What are the key properties of (4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene?
(4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene has a molecular weight of 382.35 g/mol, XLogP of 6.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2,4-trimethyl-7,12-bis(trifluoromethyl)pentacyclo[7.6.1.01,4.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaene is sourced from PubChem (CID 155096008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).