(4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate

C15H18F5NO2 — CID 142184892

IUPAC(4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate
SMILESCC1CC(F)C(C(=O)OC2CC(F)C(C#N)C(F)C2)C(F)C1F
InChIInChI=1S/C15H18F5NO2/c1-6-2-11(18)12(14(20)13(6)19)15(22)23-7-3-9(16)8(5-21)10(17)4-7/h6-14H,2-4H2,1H3
InChIKeyVVZDPPGGBHJWPY-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.18
Rot. Bonds2

About (4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate

(4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate (PubChem CID 142184892) has the molecular formula C15H18F5NO2 and a molecular weight of 339.30 g/mol. Its IUPAC name is (4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate
PubChem CID142184892
Molecular FormulaC15H18F5NO2
Molecular Weight339.30 g/mol
Exact Mass339.13
IUPAC Name(4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate
SMILESCC1CC(F)C(C(=O)OC2CC(F)C(C#N)C(F)C2)C(F)C1F
InChIInChI=1S/C15H18F5NO2/c1-6-2-11(18)12(14(20)13(6)19)15(22)23-7-3-9(16)8(5-21)10(17)4-7/h6-14H,2-4H2,1H3
InChIKeyVVZDPPGGBHJWPY-UHFFFAOYSA-N
XLogP3.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyano-3,5-difluorocyclohexyl) cyclohexanecarboxylate
CID 71228097
(4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 159881030
4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate
CID 158324972
4-[difluoro-(2-fluoro-4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile
CID 142184890
2,6-difluoro-4-(4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 142184960
bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3,5-dimethylcyclopentane-1,2-dicarboxylate
CID 129208299
methyl 3-cyanocyclobutane-1-carboxylate
CID 73425273
trans-oxetan-3-yl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 130734937
(3,4,5-trimethylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 59929179
(3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate
CID 89390377
tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139796964
propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101444932

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate (CID 142184892) is (4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate is CC1CC(F)C(C(=O)OC2CC(F)C(C#N)C(F)C2)C(F)C1F.
What is the InChIKey of (4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate?
The InChIKey is VVZDPPGGBHJWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F5NO2/c1-6-2-11(18)12(14(20)13(6)19)15(22)23-7-3-9(16)8(5-21)10(17)4-7/h6-14H,2-4H2,1H3.
What are the key properties of (4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate?
(4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate has a molecular weight of 339.30 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorocyclohexyl) 2,3,6-trifluoro-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 142184892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).