4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde

C21H35FO — CID 88892587

IUPAC4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde
SMILESCCC1CCC(C2CCC(C3CCC(C=O)C(F)C3)CC2)CC1
InChIInChI=1S/C21H35FO/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-12-20(14-23)21(22)13-19/h14-21H,2-13H2,1H3
InChIKeyULQOMWJAMHZZAL-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.96
Rot. Bonds4

About 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde

4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde (PubChem CID 88892587) has the molecular formula C21H35FO and a molecular weight of 322.51 g/mol. Its IUPAC name is 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde
PubChem CID88892587
Molecular FormulaC21H35FO
Molecular Weight322.51 g/mol
Exact Mass322.27
IUPAC Name4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde
SMILESCCC1CCC(C2CCC(C3CCC(C=O)C(F)C3)CC2)CC1
InChIInChI=1S/C21H35FO/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-12-20(14-23)21(22)13-19/h14-21H,2-13H2,1H3
InChIKeyULQOMWJAMHZZAL-UHFFFAOYSA-N
XLogP5.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethylcyclohexyl)cyclohexane-1-carbaldehyde
CID 15430928
5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane
CID 88960394
1,4-bis(4-ethylcyclohexyl)cyclohexane
CID 21015051
1-ethyl-4-(4-ethylcyclohexyl)cyclohexane
CID 19850408
2-fluoro-4-methoxycyclohexane-1-carbaldehyde
CID 89112696
2,7-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58695351
ethane;4-ethylcyclohexane-1-carbaldehyde
CID 145257925
(1S,3S)-3-ethylbicyclo[4.1.0]heptane
CID 143706776
1-ethyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850420
(3-ethylcyclopentyl)cyclohexane
CID 142208206
1-cyclopropyl-3-ethylcyclobutane
CID 123813009
6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 13039671

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde?
The IUPAC name of 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde (CID 88892587) is 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde is CCC1CCC(C2CCC(C3CCC(C=O)C(F)C3)CC2)CC1.
What is the InChIKey of 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde?
The InChIKey is ULQOMWJAMHZZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FO/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-12-20(14-23)21(22)13-19/h14-21H,2-13H2,1H3.
What are the key properties of 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde?
4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde has a molecular weight of 322.51 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluorocyclohexane-1-carbaldehyde is sourced from PubChem (CID 88892587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).