benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate

C13H15FO2 — CID 90205162

IUPACbenzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CC(CF)C1
InChIInChI=1S/C13H15FO2/c14-8-11-6-12(7-11)13(15)16-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyPSBSPMUQUSQIQP-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.73
Rot. Bonds4

About benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate

benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate (PubChem CID 90205162) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
PubChem CID90205162
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Namebenzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CC(CF)C1
InChIInChI=1S/C13H15FO2/c14-8-11-6-12(7-11)13(15)16-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyPSBSPMUQUSQIQP-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate
CID 142754722
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
ethyl 3-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylate
CID 121454489
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate?
The IUPAC name of benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate (CID 90205162) is benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate?
The canonical SMILES for benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate is O=C(OCc1ccccc1)C1CC(CF)C1.
What is the InChIKey of benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate?
The InChIKey is PSBSPMUQUSQIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c14-8-11-6-12(7-11)13(15)16-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2.
What are the key properties of benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate?
benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate has a molecular weight of 222.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 90205162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).