(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate

C18H23FO2 — CID 140866808

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(CF)cc1)C2
InChIInChI=1S/C18H23FO2/c1-17(2)14-8-9-18(17,3)15(10-14)21-16(20)13-6-4-12(11-19)5-7-13/h4-7,14-15H,8-11H2,1-3H3
InChIKeySOVGVOQLGIRRIE-UHFFFAOYSA-N
MW290.38 g/mol
LogP4.53
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate (PubChem CID 140866808) has the molecular formula C18H23FO2 and a molecular weight of 290.38 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate
PubChem CID140866808
Molecular FormulaC18H23FO2
Molecular Weight290.38 g/mol
Exact Mass290.17
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(CF)cc1)C2
InChIInChI=1S/C18H23FO2/c1-17(2)14-8-9-18(17,3)15(10-14)21-16(20)13-6-4-12(11-19)5-7-13/h4-7,14-15H,8-11H2,1-3H3
InChIKeySOVGVOQLGIRRIE-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(carbamoylamino)methyl]benzoate
CID 75524889
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate
CID 163144860
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
CID 162999671
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 71902153
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
CID 112722759
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate
CID 13140543
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
[4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate
CID 102302192
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate (CID 140866808) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate is CC1(C)C2CCC1(C)C(OC(=O)c1ccc(CF)cc1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate?
The InChIKey is SOVGVOQLGIRRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO2/c1-17(2)14-8-9-18(17,3)15(10-14)21-16(20)13-6-4-12(11-19)5-7-13/h4-7,14-15H,8-11H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate has a molecular weight of 290.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate is sourced from PubChem (CID 140866808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).