(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate

C13H17FO2 — CID 86068241

IUPAC(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(C)(C)CF)c1
InChIInChI=1S/C13H17FO2/c1-10-5-4-6-11(7-10)12(15)16-9-13(2,3)8-14/h4-7H,8-9H2,1-3H3
InChIKeyHXIXDKLESDZTGW-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.15
Rot. Bonds4

About (3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate

(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate (PubChem CID 86068241) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is (3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate.

Molecular Properties

Compound Name(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate
PubChem CID86068241
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(C)(C)CF)c1
InChIInChI=1S/C13H17FO2/c1-10-5-4-6-11(7-10)12(15)16-9-13(2,3)8-14/h4-7H,8-9H2,1-3H3
InChIKeyHXIXDKLESDZTGW-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-2-phenylpropyl) 3-methylbenzoate
CID 175010549
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
hydroxymethyl 3-methylbenzoate
CID 54320661
methylaminomethyl 3-methylbenzoate
CID 143511413
tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium
CID 2111524
bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate
CID 139885270
3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate
CID 87754879
heptadecyl 3-methylbenzoate
CID 530478
diethyl benzene-1,3-dicarboxylate
CID 12491
3-methylbenzoic acid
CID 7418
[3-methyl-3-[2-(trifluoromethyl)prop-2-enoyloxy]butyl] 3-methylbenzoate
CID 59482787
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096503

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate?
The IUPAC name of (3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate (CID 86068241) is (3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate.
What is the SMILES notation for (3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate?
The canonical SMILES for (3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate is Cc1cccc(C(=O)OCC(C)(C)CF)c1.
What is the InChIKey of (3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate?
The InChIKey is HXIXDKLESDZTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-10-5-4-6-11(7-10)12(15)16-9-13(2,3)8-14/h4-7H,8-9H2,1-3H3.
What are the key properties of (3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate?
(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate has a molecular weight of 224.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate is sourced from PubChem (CID 86068241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).