(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate

C22H31F2NO2 — CID 19765481

IUPAC(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(F)nc3F)CC2)CC1
InChIInChI=1S/C22H31F2NO2/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)22(26)27-19-13-14-20(23)25-21(19)24/h13-18H,2-12H2,1H3
InChIKeyOWGSOKZTFNBTGW-UHFFFAOYSA-N
MW379.49 g/mol
LogP6.07
Rot. Bonds6

About (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate

(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 19765481) has the molecular formula C22H31F2NO2 and a molecular weight of 379.49 g/mol. Its IUPAC name is (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID19765481
Molecular FormulaC22H31F2NO2
Molecular Weight379.49 g/mol
Exact Mass379.23
IUPAC Name(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(F)nc3F)CC2)CC1
InChIInChI=1S/C22H31F2NO2/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)22(26)27-19-13-14-20(23)25-21(19)24/h13-18H,2-12H2,1H3
InChIKeyOWGSOKZTFNBTGW-UHFFFAOYSA-N
XLogP6.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 19765540
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate
CID 19765607
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 118287048

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (CID 19765481) is (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is CCCCC1CCC(C2CCC(C(=O)Oc3ccc(F)nc3F)CC2)CC1.
What is the InChIKey of (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is OWGSOKZTFNBTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO2/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)22(26)27-19-13-14-20(23)25-21(19)24/h13-18H,2-12H2,1H3.
What are the key properties of (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 379.49 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19765481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).