4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene

C10H9ClF4O2 — CID 107691406

IUPAC4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESFc1cc(CCl)ccc1OCOCC(F)(F)F
InChIInChI=1S/C10H9ClF4O2/c11-4-7-1-2-9(8(12)3-7)17-6-16-5-10(13,14)15/h1-3H,4-6H2
InChIKeyPKLRUYMKYAQSQS-UHFFFAOYSA-N
MW272.63 g/mol
LogP3.48
Rot. Bonds5

About 4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene

4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene (PubChem CID 107691406) has the molecular formula C10H9ClF4O2 and a molecular weight of 272.63 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene
PubChem CID107691406
Molecular FormulaC10H9ClF4O2
Molecular Weight272.63 g/mol
Exact Mass272.02
IUPAC Name4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESFc1cc(CCl)ccc1OCOCC(F)(F)F
InChIInChI=1S/C10H9ClF4O2/c11-4-7-1-2-9(8(12)3-7)17-6-16-5-10(13,14)15/h1-3H,4-6H2
InChIKeyPKLRUYMKYAQSQS-UHFFFAOYSA-N
XLogP3.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.63
LogP ≤ 53.48
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(chloromethyl)-1-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705244
[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol
CID 107690662
2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
CID 107692532
[4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 106705149
4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107691649
4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene
CID 107691448
potassium trifluoro-[5-fluoro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]boranuide
CID 106705318
2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705221
4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene
CID 107691391
4-(chloromethyl)-1-(cyclopentylmethoxy)-2-fluorobenzene
CID 107691255
4-(chloromethyl)-2-fluoro-1-[(3-fluorophenyl)methoxy]benzene
CID 107691116
potassium trifluoro-[4-fluoro-3-(2,2,2-trifluoroethoxymethoxy)phenyl]boranuide
CID 106705337

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene?
The IUPAC name of 4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene (CID 107691406) is 4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene is Fc1cc(CCl)ccc1OCOCC(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene?
The InChIKey is PKLRUYMKYAQSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4O2/c11-4-7-1-2-9(8(12)3-7)17-6-16-5-10(13,14)15/h1-3H,4-6H2.
What are the key properties of 4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene?
4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene has a molecular weight of 272.63 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene is sourced from PubChem (CID 107691406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).