(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate

C17H22F2O2 — CID 63840761

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C17H22F2O2/c1-10(2)12-8-7-11(3)9-15(12)21-17(20)13-5-4-6-14(18)16(13)19/h4-6,10-12,15H,7-9H2,1-3H3
InChIKeyOMFKWEIKSCKURJ-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.58
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate

(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate (PubChem CID 63840761) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
PubChem CID63840761
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C17H22F2O2/c1-10(2)12-8-7-11(3)9-15(12)21-17(20)13-5-4-6-14(18)16(13)19/h4-6,10-12,15H,7-9H2,1-3H3
InChIKeyOMFKWEIKSCKURJ-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
CID 63446666
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate
CID 91731893
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
CID 58719298
(5-methyl-2-propan-2-ylcyclohexyl) 2-amino-6-methylbenzoate
CID 63446667
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 3572871
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate (CID 63840761) is (5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate is CC1CCC(C(C)C)C(OC(=O)c2cccc(F)c2F)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate?
The InChIKey is OMFKWEIKSCKURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-10(2)12-8-7-11(3)9-15(12)21-17(20)13-5-4-6-14(18)16(13)19/h4-6,10-12,15H,7-9H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate has a molecular weight of 296.36 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate is sourced from PubChem (CID 63840761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).