methyl 3-fluoro-5-propan-2-ylbenzoate

C11H13FO2 — CID 103186417

IUPACmethyl 3-fluoro-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(F)cc(C(C)C)c1
InChIInChI=1S/C11H13FO2/c1-7(2)8-4-9(11(13)14-3)6-10(12)5-8/h4-7H,1-3H3
InChIKeyYVQOGKJSCPGPKE-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.74
Rot. Bonds2

About methyl 3-fluoro-5-propan-2-ylbenzoate

methyl 3-fluoro-5-propan-2-ylbenzoate (PubChem CID 103186417) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is methyl 3-fluoro-5-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-propan-2-ylbenzoate
PubChem CID103186417
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Namemethyl 3-fluoro-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(F)cc(C(C)C)c1
InChIInChI=1S/C11H13FO2/c1-7(2)8-4-9(11(13)14-3)6-10(12)5-8/h4-7H,1-3H3
InChIKeyYVQOGKJSCPGPKE-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,5-difluorobenzoate
CID 2775360
3,5-di(propan-2-yl)benzenecarboperoxoic acid
CID 175573389
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate
CID 171866654
2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethanone
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methyl 3-(benzhydrylamino)-5-fluorobenzoate
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methyl 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylate
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N-(3-fluoro-5-propan-2-ylphenyl)acetamide
CID 139423265
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
methyl 3,4,5-tri(propan-2-yl)benzoate
CID 166806924
methyl 3-fluorobenzoate
CID 521184

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-propan-2-ylbenzoate?
The IUPAC name of methyl 3-fluoro-5-propan-2-ylbenzoate (CID 103186417) is methyl 3-fluoro-5-propan-2-ylbenzoate.
What is the SMILES notation for methyl 3-fluoro-5-propan-2-ylbenzoate?
The canonical SMILES for methyl 3-fluoro-5-propan-2-ylbenzoate is COC(=O)c1cc(F)cc(C(C)C)c1.
What is the InChIKey of methyl 3-fluoro-5-propan-2-ylbenzoate?
The InChIKey is YVQOGKJSCPGPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-7(2)8-4-9(11(13)14-3)6-10(12)5-8/h4-7H,1-3H3.
What are the key properties of methyl 3-fluoro-5-propan-2-ylbenzoate?
methyl 3-fluoro-5-propan-2-ylbenzoate has a molecular weight of 196.22 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-propan-2-ylbenzoate is sourced from PubChem (CID 103186417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).