2-fluorobutan-2-yl propanoate

C7H13FO2 — CID 158975712

IUPAC2-fluorobutan-2-yl propanoate
SMILESCCC(=O)OC(C)(F)CC
InChIInChI=1S/C7H13FO2/c1-4-6(9)10-7(3,8)5-2/h4-5H2,1-3H3
InChIKeyPBDJDTQZOKWNAR-UHFFFAOYSA-N
MW148.18 g/mol
LogP2.04
Rot. Bonds3

About 2-fluorobutan-2-yl propanoate

2-fluorobutan-2-yl propanoate (PubChem CID 158975712) has the molecular formula C7H13FO2 and a molecular weight of 148.18 g/mol. Its IUPAC name is 2-fluorobutan-2-yl propanoate.

Molecular Properties

Compound Name2-fluorobutan-2-yl propanoate
PubChem CID158975712
Molecular FormulaC7H13FO2
Molecular Weight148.18 g/mol
Exact Mass148.09
IUPAC Name2-fluorobutan-2-yl propanoate
SMILESCCC(=O)OC(C)(F)CC
InChIInChI=1S/C7H13FO2/c1-4-6(9)10-7(3,8)5-2/h4-5H2,1-3H3
InChIKeyPBDJDTQZOKWNAR-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate
CID 154086915
tert-butyl propanoate;hydrobromide
CID 172778720
1,1-dihydroxypropyl propanoate
CID 140990994
3,5,5-trimethylheptan-3-yl propanoate
CID 126669172
(2-methyl-1-oxopropan-2-yl) propanoate
CID 88871644
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
methyl 2-methyl-2-propanoyloxypropanoate
CID 54231226
4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate
CID 164746941
1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid
CID 139293528
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
3,7-dimethyloctan-3-yl propanoate
CID 166045706

Frequently Asked Questions

What is the IUPAC name of 2-fluorobutan-2-yl propanoate?
The IUPAC name of 2-fluorobutan-2-yl propanoate (CID 158975712) is 2-fluorobutan-2-yl propanoate.
What is the SMILES notation for 2-fluorobutan-2-yl propanoate?
The canonical SMILES for 2-fluorobutan-2-yl propanoate is CCC(=O)OC(C)(F)CC.
What is the InChIKey of 2-fluorobutan-2-yl propanoate?
The InChIKey is PBDJDTQZOKWNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO2/c1-4-6(9)10-7(3,8)5-2/h4-5H2,1-3H3.
What are the key properties of 2-fluorobutan-2-yl propanoate?
2-fluorobutan-2-yl propanoate has a molecular weight of 148.18 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobutan-2-yl propanoate is sourced from PubChem (CID 158975712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).