(1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate

C14H20F6O2 — CID 565481

IUPAC(1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate
SMILESCC(C)C1CCC(C)(OC(=O)C(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H20F6O2/c1-8(2)9-4-6-12(3,7-5-9)22-11(21)10(15)13(16,17)14(18,19)20/h8-10H,4-7H2,1-3H3
InChIKeyKHTPWQRQGLXXTE-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.67
Rot. Bonds4

About (1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate

(1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate (PubChem CID 565481) has the molecular formula C14H20F6O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is (1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate
PubChem CID565481
Molecular FormulaC14H20F6O2
Molecular Weight334.30 g/mol
Exact Mass334.14
IUPAC Name(1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate
SMILESCC(C)C1CCC(C)(OC(=O)C(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H20F6O2/c1-8(2)9-4-6-12(3,7-5-9)22-11(21)10(15)13(16,17)14(18,19)20/h8-10H,4-7H2,1-3H3
InChIKeyKHTPWQRQGLXXTE-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanol, 1-methyl-4-(1-methylethyl)-, 1-acetate
CID 117304
2-[4-(Heptafluorobutanoyloxy)-4-methylcyclo-hexyl]propan-2-yl heptafluorobutanoate
CID 129751124
2-[4-Methyl-4-(trifluoroacetyloxy)cyclohexyl]-propan-2-yl trifluoroacetate
CID 129751909
Menthylbromodifluoro acetate
CID 129864696
1-Menthyl 2-methylbutyrate
CID 20721992
1-Menthyl isovalerate
CID 129773535
Menthol, heptafluorobutanoate
CID 91748765
2,6-Dimethyl-6-heptafluorobutyryloxyoctane
CID 549829
[2-[4-[2-[[3,5-Bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
CID 20743901
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate
CID 20743919
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826483
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21033005

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate?
The IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate (CID 565481) is (1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate.
What is the SMILES notation for (1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate?
The canonical SMILES for (1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate is CC(C)C1CCC(C)(OC(=O)C(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of (1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate?
The InChIKey is KHTPWQRQGLXXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O2/c1-8(2)9-4-6-12(3,7-5-9)22-11(21)10(15)13(16,17)14(18,19)20/h8-10H,4-7H2,1-3H3.
What are the key properties of (1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate?
(1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate has a molecular weight of 334.30 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-ylcyclohexyl) 2,3,3,4,4,4-hexafluorobutanoate is sourced from PubChem (CID 565481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).