(4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate

C19H27F7O2 — CID 18650022

IUPAC(4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H27F7O2/c1-2-3-12-4-10-15(11-5-12)28-16(27)13-6-8-14(9-7-13)17(20,21)18(22,23)19(24,25)26/h12-15H,2-11H2,1H3
InChIKeyJXDHARBVPGDCCS-UHFFFAOYSA-N
MW420.41 g/mol
LogP6.53
Rot. Bonds6

About (4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate

(4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate (PubChem CID 18650022) has the molecular formula C19H27F7O2 and a molecular weight of 420.41 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate
PubChem CID18650022
Molecular FormulaC19H27F7O2
Molecular Weight420.41 g/mol
Exact Mass420.19
IUPAC Name(4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H27F7O2/c1-2-3-12-4-10-15(11-5-12)28-16(27)13-6-8-14(9-7-13)17(20,21)18(22,23)19(24,25)26/h12-15H,2-11H2,1H3
InChIKeyJXDHARBVPGDCCS-UHFFFAOYSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 56.53
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

4-Propylcyclohexyl (trans(trans(trans)))-4'-propyl(1,1'-bicyclohexyl)-4-carboxylate
CID 550127
Cyclohexanecarboxylic acid, 4-pentyl-, 4-propylcyclohexyl ester
CID 557716
4-Propylcyclohexyl (trans(trans(trans)))-4'-butyl(1,1'-bicyclohexyl)-4-carboxylate
CID 557581
trans-4-Trifluoromethylcyclohexyl trans-4-pentylcyclohexanecarboxylate
CID 14875956
4-Propylcyclohexyl (trans(trans(trans)))-4'-pentyl(1,1'-bicyclohexyl)-4-carboxylate
CID 20135153
4'-Propyl-bicyclohexyl-4-carboxylic acid 2,2,2-trifluoro-ethyl ester
CID 20614977
2cHCaA4OcH
CID 21351035
2cHCaAFcH
CID 21351042
3cHCaAMeOcH
CID 21351044
3bcHCaA5cH
CID 71130126
5cHCaAFcH
CID 145818934
3bcHCaA4cH
CID 169544714

Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate (CID 18650022) is (4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate is CCCC1CCC(OC(=O)C2CCC(C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate?
The InChIKey is JXDHARBVPGDCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F7O2/c1-2-3-12-4-10-15(11-5-12)28-16(27)13-6-8-14(9-7-13)17(20,21)18(22,23)19(24,25)26/h12-15H,2-11H2,1H3.
What are the key properties of (4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate?
(4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate has a molecular weight of 420.41 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18650022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).