1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane

C19H35FO — CID 140706991

IUPAC1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane
SMILESCCCCCC1CCC(C2CCC(OCC)CC2)C(F)C1
InChIInChI=1S/C19H35FO/c1-3-5-6-7-15-8-13-18(19(20)14-15)16-9-11-17(12-10-16)21-4-2/h15-19H,3-14H2,1-2H3
InChIKeyLAPUQLHVUIONFP-UHFFFAOYSA-N
MW298.49 g/mol
LogP5.92
Rot. Bonds7

About 1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane

1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane (PubChem CID 140706991) has the molecular formula C19H35FO and a molecular weight of 298.49 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane.

Molecular Properties

Compound Name1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane
PubChem CID140706991
Molecular FormulaC19H35FO
Molecular Weight298.49 g/mol
Exact Mass298.27
IUPAC Name1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane
SMILESCCCCCC1CCC(C2CCC(OCC)CC2)C(F)C1
InChIInChI=1S/C19H35FO/c1-3-5-6-7-15-8-13-18(19(20)14-15)16-9-11-17(12-10-16)21-4-2/h15-19H,3-14H2,1-2H3
InChIKeyLAPUQLHVUIONFP-UHFFFAOYSA-N
XLogP5.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.49
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163
1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57292233
2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 13412906
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane
CID 90437548
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077
2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 159212553
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane
CID 101096763
(2R,7R)-2-butyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 56998693

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane?
The IUPAC name of 1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane (CID 140706991) is 1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane.
What is the SMILES notation for 1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane?
The canonical SMILES for 1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane is CCCCCC1CCC(C2CCC(OCC)CC2)C(F)C1.
What is the InChIKey of 1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane?
The InChIKey is LAPUQLHVUIONFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35FO/c1-3-5-6-7-15-8-13-18(19(20)14-15)16-9-11-17(12-10-16)21-4-2/h15-19H,3-14H2,1-2H3.
What are the key properties of 1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane?
1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane has a molecular weight of 298.49 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane is sourced from PubChem (CID 140706991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).