1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane

C21H30F2 — CID 130256431

IUPAC1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane
SMILESCCC1CCC(C2CCCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H30F2/c1-2-15-6-8-18(9-7-15)16-4-3-5-17(11-10-16)19-12-13-20(22)21(23)14-19/h12-18H,2-11H2,1H3
InChIKeyCKFVKLMUNNZTTP-UHFFFAOYSA-N
MW320.47 g/mol
LogP6.85
Rot. Bonds3

About 1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane

1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane (PubChem CID 130256431) has the molecular formula C21H30F2 and a molecular weight of 320.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane
PubChem CID130256431
Molecular FormulaC21H30F2
Molecular Weight320.47 g/mol
Exact Mass320.23
IUPAC Name1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane
SMILESCCC1CCC(C2CCCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H30F2/c1-2-15-6-8-18(9-7-15)16-4-3-5-17(11-10-16)19-12-13-20(22)21(23)14-19/h12-18H,2-11H2,1H3
InChIKeyCKFVKLMUNNZTTP-UHFFFAOYSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-trimethylsilane
CID 20683498
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-ethylsilane
CID 137327778
4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenol
CID 165344858
1,2-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]benzene
CID 19892612
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
4-[4-(4-tert-butylcyclohexyl)cyclohexyl]-1,2-difluorobenzene
CID 154010858
4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 144971677
1,2-difluoro-4-[4-[(4-propylcyclohexyl)methyl]cyclohexyl]benzene
CID 20657061
2-(3,4-difluorophenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;molecular hydrogen
CID 159397311
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane?
The IUPAC name of 1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane (CID 130256431) is 1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane is CCC1CCC(C2CCCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane?
The InChIKey is CKFVKLMUNNZTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2/c1-2-15-6-8-18(9-7-15)16-4-3-5-17(11-10-16)19-12-13-20(22)21(23)14-19/h12-18H,2-11H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane?
1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane has a molecular weight of 320.47 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane is sourced from PubChem (CID 130256431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).