2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate

C12H13Cl2FO2 — CID 14692895

IUPAC2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate
SMILESCC(C)(C)COC(=O)c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H13Cl2FO2/c1-12(2,3)6-17-11(16)7-4-8(13)10(15)9(14)5-7/h4-5H,6H2,1-3H3
InChIKeyQACVZTLSNLCYCB-UHFFFAOYSA-N
MW279.14 g/mol
LogP4.34
Rot. Bonds2

About 2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate

2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate (PubChem CID 14692895) has the molecular formula C12H13Cl2FO2 and a molecular weight of 279.14 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate
PubChem CID14692895
Molecular FormulaC12H13Cl2FO2
Molecular Weight279.14 g/mol
Exact Mass278.03
IUPAC Name2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate
SMILESCC(C)(C)COC(=O)c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H13Cl2FO2/c1-12(2,3)6-17-11(16)7-4-8(13)10(15)9(14)5-7/h4-5H,6H2,1-3H3
InChIKeyQACVZTLSNLCYCB-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
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3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79621900
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate
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2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate
CID 69119690
ethyl 3,4,5-trichlorobenzoate
CID 14692896
2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride
CID 122235372
2,2-dimethylpropyl 2,5-difluorobenzoate
CID 91716897
2,2-dimethoxypropyl 2,6-dichloropyridine-4-carboxylate
CID 71347471
2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate
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3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
CID 66226465

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate?
The IUPAC name of 2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate (CID 14692895) is 2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate.
What is the SMILES notation for 2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate?
The canonical SMILES for 2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate is CC(C)(C)COC(=O)c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate?
The InChIKey is QACVZTLSNLCYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FO2/c1-12(2,3)6-17-11(16)7-4-8(13)10(15)9(14)5-7/h4-5H,6H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate?
2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate has a molecular weight of 279.14 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate is sourced from PubChem (CID 14692895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).