(3-tert-butylphenyl) 1-fluoroethyl carbonate

C13H17FO3 — CID 67160680

IUPAC(3-tert-butylphenyl) 1-fluoroethyl carbonate
SMILESCC(F)OC(=O)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H17FO3/c1-9(14)16-12(15)17-11-7-5-6-10(8-11)13(2,3)4/h5-9H,1-4H3
InChIKeyCSGVRSZNVXPUPX-UHFFFAOYSA-N
MW240.27 g/mol
LogP3.82
Rot. Bonds2

About (3-tert-butylphenyl) 1-fluoroethyl carbonate

(3-tert-butylphenyl) 1-fluoroethyl carbonate (PubChem CID 67160680) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is (3-tert-butylphenyl) 1-fluoroethyl carbonate.

Molecular Properties

Compound Name(3-tert-butylphenyl) 1-fluoroethyl carbonate
PubChem CID67160680
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name(3-tert-butylphenyl) 1-fluoroethyl carbonate
SMILESCC(F)OC(=O)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H17FO3/c1-9(14)16-12(15)17-11-7-5-6-10(8-11)13(2,3)4/h5-9H,1-4H3
InChIKeyCSGVRSZNVXPUPX-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate
CID 67160861
N-[4-[2-(3-tert-butylphenoxy)propanoylamino]phenyl]-2-methylpropanamide
CID 55770987
(3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate
CID 141261991
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
1-(3-tert-butylphenoxy)-4-methylpentan-3-one
CID 39351110
1-iodoethyl (3-methoxyphenyl) carbonate
CID 23449207
(3-methoxyphenyl) 3-methylbutan-2-yl carbonate
CID 123755926
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide
CID 47144757
2-[2-(3-tert-butylphenoxy)propanoyl-methylamino]acetic acid
CID 119172411
tert-butyl 2-[3-(trifluoromethyl)phenoxy]propanoate
CID 66339372
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylphenyl) 1-fluoroethyl carbonate?
The IUPAC name of (3-tert-butylphenyl) 1-fluoroethyl carbonate (CID 67160680) is (3-tert-butylphenyl) 1-fluoroethyl carbonate.
What is the SMILES notation for (3-tert-butylphenyl) 1-fluoroethyl carbonate?
The canonical SMILES for (3-tert-butylphenyl) 1-fluoroethyl carbonate is CC(F)OC(=O)Oc1cccc(C(C)(C)C)c1.
What is the InChIKey of (3-tert-butylphenyl) 1-fluoroethyl carbonate?
The InChIKey is CSGVRSZNVXPUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-9(14)16-12(15)17-11-7-5-6-10(8-11)13(2,3)4/h5-9H,1-4H3.
What are the key properties of (3-tert-butylphenyl) 1-fluoroethyl carbonate?
(3-tert-butylphenyl) 1-fluoroethyl carbonate has a molecular weight of 240.27 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylphenyl) 1-fluoroethyl carbonate is sourced from PubChem (CID 67160680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).