2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene

C12H16ClFO2 — CID 146004647

IUPAC2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene
SMILESCCOC(Cc1ccc(F)cc1Cl)OCC
InChIInChI=1S/C12H16ClFO2/c1-3-15-12(16-4-2)7-9-5-6-10(14)8-11(9)13/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyXDSPCYOXTIXICU-UHFFFAOYSA-N
MW246.71 g/mol
LogP3.42
Rot. Bonds6

About 2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene

2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene (PubChem CID 146004647) has the molecular formula C12H16ClFO2 and a molecular weight of 246.71 g/mol. Its IUPAC name is 2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene
PubChem CID146004647
Molecular FormulaC12H16ClFO2
Molecular Weight246.71 g/mol
Exact Mass246.08
IUPAC Name2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene
SMILESCCOC(Cc1ccc(F)cc1Cl)OCC
InChIInChI=1S/C12H16ClFO2/c1-3-15-12(16-4-2)7-9-5-6-10(14)8-11(9)13/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyXDSPCYOXTIXICU-UHFFFAOYSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline
CID 81094478
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
1,3-bis(2-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 63419768
3-(2-chloro-4-fluorophenyl)-1-cyclohexyl-1-ethoxypropan-2-amine
CID 116772044
1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 62607073
(2S)-1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 94505356
[1-(2-chloro-4-fluorophenyl)-3-(3,5-dimethylphenyl)propan-2-yl]hydrazine
CID 105212582
1-(2-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 116710056
1-(2-chloro-4-fluorophenyl)-3-(4-ethylphenyl)-N-methylpropan-2-amine
CID 63419681
2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene
CID 63472643
3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine
CID 102619111
[1-(2-chloro-4-fluorophenyl)-3-ethylpentan-2-yl]hydrazine
CID 105216074

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene?
The IUPAC name of 2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene (CID 146004647) is 2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene.
What is the SMILES notation for 2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene?
The canonical SMILES for 2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene is CCOC(Cc1ccc(F)cc1Cl)OCC.
What is the InChIKey of 2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene?
The InChIKey is XDSPCYOXTIXICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO2/c1-3-15-12(16-4-2)7-9-5-6-10(14)8-11(9)13/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of 2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene?
2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene has a molecular weight of 246.71 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene is sourced from PubChem (CID 146004647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).