tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate

C25H38F6O4 — CID 20743965

IUPACtert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(C(C2CCC(C(=O)OC(C)(C)C)CC2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C25H38F6O4/c1-21(2,3)34-19(32)15-7-11-17(12-8-15)23(24(26,27)28,25(29,30)31)18-13-9-16(10-14-18)20(33)35-22(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyPUBDWZUMMYVWHV-UHFFFAOYSA-N
MW516.56 g/mol
LogP7.39
Rot. Bonds4

About tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate

tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate (PubChem CID 20743965) has the molecular formula C25H38F6O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate
PubChem CID20743965
Molecular FormulaC25H38F6O4
Molecular Weight516.56 g/mol
Exact Mass516.27
IUPAC Nametert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(C(C2CCC(C(=O)OC(C)(C)C)CC2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C25H38F6O4/c1-21(2,3)34-19(32)15-7-11-17(12-8-15)23(24(26,27)28,25(29,30)31)18-13-9-16(10-14-18)20(33)35-22(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyPUBDWZUMMYVWHV-UHFFFAOYSA-N
XLogP7.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4'-Propyl-bicyclohexyl-4-carboxylic acid 2,2,2-trifluoro-ethyl ester
CID 20614977
4'-Pentyl-bicyclohexyl-4-carboxylic acid 2,2,2-trifluoro-ethyl ester
CID 129658522
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 4372922
2,2-Difluoroethyl 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 18659006
2,2-Difluoroethyl 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 18659007
2,2-Difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 18659008
2,2-Difluoroethyl 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 18659009
2,2-Difluoroethyl 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 18659010
2,2-Difluoroethyl 4-(4-nonylcyclohexyl)cyclohexane-1-carboxylate
CID 18659011
2,2-Difluoroethyl 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 18659012
2,2-Difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18659013
2,2-Difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 18659014

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate (CID 20743965) is tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(C(C2CCC(C(=O)OC(C)(C)C)CC2)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate?
The InChIKey is PUBDWZUMMYVWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F6O4/c1-21(2,3)34-19(32)15-7-11-17(12-8-15)23(24(26,27)28,25(29,30)31)18-13-9-16(10-14-18)20(33)35-22(4,5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate?
tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate has a molecular weight of 516.56 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 20743965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).