benzyl 3-fluoro-2,2-dimethylbutanoate

C13H17FO2 — CID 135382582

IUPACbenzyl 3-fluoro-2,2-dimethylbutanoate
SMILESCC(F)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17FO2/c1-10(14)13(2,3)12(15)16-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyNXMULUQHKYDYEZ-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.11
Rot. Bonds4

About benzyl 3-fluoro-2,2-dimethylbutanoate

benzyl 3-fluoro-2,2-dimethylbutanoate (PubChem CID 135382582) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is benzyl 3-fluoro-2,2-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 3-fluoro-2,2-dimethylbutanoate
PubChem CID135382582
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Namebenzyl 3-fluoro-2,2-dimethylbutanoate
SMILESCC(F)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17FO2/c1-10(14)13(2,3)12(15)16-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyNXMULUQHKYDYEZ-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
benzyl (E)-2,2,3-trimethylhex-4-enoate
CID 22173643
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 3,3,4-trimethylpentanoate
CID 162413973
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532
3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid
CID 150763535
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303

Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-2,2-dimethylbutanoate?
The IUPAC name of benzyl 3-fluoro-2,2-dimethylbutanoate (CID 135382582) is benzyl 3-fluoro-2,2-dimethylbutanoate.
What is the SMILES notation for benzyl 3-fluoro-2,2-dimethylbutanoate?
The canonical SMILES for benzyl 3-fluoro-2,2-dimethylbutanoate is CC(F)C(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-fluoro-2,2-dimethylbutanoate?
The InChIKey is NXMULUQHKYDYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-10(14)13(2,3)12(15)16-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of benzyl 3-fluoro-2,2-dimethylbutanoate?
benzyl 3-fluoro-2,2-dimethylbutanoate has a molecular weight of 224.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoro-2,2-dimethylbutanoate is sourced from PubChem (CID 135382582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).