1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane

C19H27F9 — CID 14273942

IUPAC1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H27F9/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(20,21)17(22,23)18(24,25)19(26,27)28/h12-15H,2-11H2,1H3
InChIKeyQPACQWMVDNJKMD-UHFFFAOYSA-N
MW426.41 g/mol
LogP7.87
Rot. Bonds6

About 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane

1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 14273942) has the molecular formula C19H27F9 and a molecular weight of 426.41 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane
PubChem CID14273942
Molecular FormulaC19H27F9
Molecular Weight426.41 g/mol
Exact Mass426.20
IUPAC Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H27F9/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(20,21)17(22,23)18(24,25)19(26,27)28/h12-15H,2-11H2,1H3
InChIKeyQPACQWMVDNJKMD-UHFFFAOYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(trans,trans)-4-Pentyl-4'-(trifluoromethyl)-1,1'-bicyclohexyl
CID 57935354
trans-1-Isopropyl-4-trifluoromethyl-cyclohexane
CID 23389027
(trans,trans)-4-Propyl-4'-(trifluoromethyl)-1,1'-bicyclohexyl
CID 22182867
1-Butyl-1-fluoro-4-(4-propylcyclohexyl)cyclohexane
CID 20075766
1,2-Bis(4alpha-propylcyclohexane-1beta-yl)-1,1,2,2-tetrafluoroethane
CID 44138634
1,1'-(1,1,2,2-Tetrafluoroethylene)dicyclohexane
CID 10468122
(3-Cyclohexyl-1,1-difluoropropan-2-yl)cyclohexane
CID 162420156
2,2-Difluoro-6-(4-propylcyclohexyl)spiro[2.5]octane
CID 168331323
[(1R,2R,3S,6S,7R,8R)-8-cyclohexyl-1,2,3,6,7,8-hexafluorooctyl]cyclohexane
CID 168353296
1-Fluoro-4-(4-fluoro-4-propylcyclohexyl)-1-propylcyclohexane
CID 10979033
1-Propyl-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 11173805
1-Ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane
CID 14273941

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane (CID 14273942) is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane is CCCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is QPACQWMVDNJKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F9/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(20,21)17(22,23)18(24,25)19(26,27)28/h12-15H,2-11H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane?
1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 426.41 g/mol, XLogP of 7.87, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 14273942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).