4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene

C13H16ClF3O2 — CID 61084159

IUPAC4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Cl)CC(F)(F)F)cc1OCC
InChIInChI=1S/C13H16ClF3O2/c1-3-18-11-6-5-9(7-12(11)19-4-2)10(14)8-13(15,16)17/h5-7,10H,3-4,8H2,1-2H3
InChIKeyWGOZLVHSCKQKTP-UHFFFAOYSA-N
MW296.72 g/mol
LogP4.72
Rot. Bonds6

About 4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene

4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene (PubChem CID 61084159) has the molecular formula C13H16ClF3O2 and a molecular weight of 296.72 g/mol. Its IUPAC name is 4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene.

Molecular Properties

Compound Name4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene
PubChem CID61084159
Molecular FormulaC13H16ClF3O2
Molecular Weight296.72 g/mol
Exact Mass296.08
IUPAC Name4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Cl)CC(F)(F)F)cc1OCC
InChIInChI=1S/C13H16ClF3O2/c1-3-18-11-6-5-9(7-12(11)19-4-2)10(14)8-13(15,16)17/h5-7,10H,3-4,8H2,1-2H3
InChIKeyWGOZLVHSCKQKTP-UHFFFAOYSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene
CID 63433848
2-chloro-4-(1-chloro-3,3,3-trifluoropropyl)-1-methoxybenzene
CID 61080616
4-(1-chloro-2-ethylbutyl)-1,2-diethoxybenzene
CID 55199459
4-[chloro(phenyl)methyl]-1,2-diethoxybenzene
CID 61080986
4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene
CID 79660552
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
4-(1-bromo-2,2-difluoroethyl)-1,2-diethoxybenzene
CID 103514497
1-(3-bromo-4-ethoxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 104661035
2-(3,4-diethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 68775083
2-chloro-5-[chloro-(3,4-diethoxyphenyl)methyl]furan
CID 106688988
3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol
CID 171863308
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171172220

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene?
The IUPAC name of 4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene (CID 61084159) is 4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene.
What is the SMILES notation for 4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene?
The canonical SMILES for 4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene is CCOc1ccc(C(Cl)CC(F)(F)F)cc1OCC.
What is the InChIKey of 4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene?
The InChIKey is WGOZLVHSCKQKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O2/c1-3-18-11-6-5-9(7-12(11)19-4-2)10(14)8-13(15,16)17/h5-7,10H,3-4,8H2,1-2H3.
What are the key properties of 4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene?
4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene has a molecular weight of 296.72 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene is sourced from PubChem (CID 61084159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).