1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene

C12H9ClF4O2 — CID 106705573

IUPAC1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESFc1cc(C#CCCl)cc(OCOCC(F)(F)F)c1
InChIInChI=1S/C12H9ClF4O2/c13-3-1-2-9-4-10(14)6-11(5-9)19-8-18-7-12(15,16)17/h4-6H,3,7-8H2
InChIKeyTVCMEAJEDLSUAH-UHFFFAOYSA-N
MW296.65 g/mol
LogP3.33
Rot. Bonds4

About 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene

1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene (PubChem CID 106705573) has the molecular formula C12H9ClF4O2 and a molecular weight of 296.65 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene
PubChem CID106705573
Molecular FormulaC12H9ClF4O2
Molecular Weight296.65 g/mol
Exact Mass296.02
IUPAC Name1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESFc1cc(C#CCCl)cc(OCOCC(F)(F)F)c1
InChIInChI=1S/C12H9ClF4O2/c13-3-1-2-9-4-10(14)6-11(5-9)19-8-18-7-12(15,16)17/h4-6H,3,7-8H2
InChIKeyTVCMEAJEDLSUAH-UHFFFAOYSA-N
XLogP3.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.65
LogP ≤ 53.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene (CID 106705573) is 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene is Fc1cc(C#CCCl)cc(OCOCC(F)(F)F)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene?
The InChIKey is TVCMEAJEDLSUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4O2/c13-3-1-2-9-4-10(14)6-11(5-9)19-8-18-7-12(15,16)17/h4-6H,3,7-8H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene?
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene has a molecular weight of 296.65 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene is sourced from PubChem (CID 106705573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).