2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene

C12H12ClF5O2 — CID 103210489

IUPAC2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)CCOCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H12ClF5O2/c1-19-7-4-9(14)11(10(15)5-7)8(13)2-3-20-6-12(16,17)18/h4-5,8H,2-3,6H2,1H3
InChIKeyTXQAIWASGDUKHH-UHFFFAOYSA-N
MW318.67 g/mol
LogP4.22
Rot. Bonds6

About 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene

2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 103210489) has the molecular formula C12H12ClF5O2 and a molecular weight of 318.67 g/mol. Its IUPAC name is 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene
PubChem CID103210489
Molecular FormulaC12H12ClF5O2
Molecular Weight318.67 g/mol
Exact Mass318.04
IUPAC Name2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Cl)CCOCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H12ClF5O2/c1-19-7-4-9(14)11(10(15)5-7)8(13)2-3-20-6-12(16,17)18/h4-5,8H,2-3,6H2,1H3
InChIKeyTXQAIWASGDUKHH-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.67
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
CID 103210551
2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene
CID 103210755
1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
CID 103210577
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene
CID 103210669
5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene
CID 103211169
2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene
CID 63427553
1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207413
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
CID 103210607
2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene
CID 63427268
2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene
CID 103211396
2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63427176
2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63427344

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene (CID 103210489) is 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Cl)CCOCC(F)(F)F)c(F)c1.
What is the InChIKey of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is TXQAIWASGDUKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF5O2/c1-19-7-4-9(14)11(10(15)5-7)8(13)2-3-20-6-12(16,17)18/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene?
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene has a molecular weight of 318.67 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 103210489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).