[3-(2-Chloroethoxy)-1-fluoropropyl]benzene

C11H14ClFO — CID 177852981

IUPAC[3-(2-chloroethoxy)-1-fluoropropyl]benzene
SMILESC1=CC=C(C=C1)C(CCOCCCl)F
InChIInChI=1S/C11H14ClFO/c12-7-9-14-8-6-11(13)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyGEZXKQHYYXRNNP-UHFFFAOYSA-N
MW216.68 g/mol
LogP2.90
Rot. Bonds6

About [3-(2-Chloroethoxy)-1-fluoropropyl]benzene

[3-(2-Chloroethoxy)-1-fluoropropyl]benzene (PubChem CID 177852981) has the molecular formula C11H14ClFO and a molecular weight of 216.68 g/mol. Its IUPAC name is [3-(2-chloroethoxy)-1-fluoropropyl]benzene.

Molecular Properties

Compound Name[3-(2-Chloroethoxy)-1-fluoropropyl]benzene
PubChem CID177852981
Molecular FormulaC11H14ClFO
Molecular Weight216.68 g/mol
Exact Mass216.07
IUPAC Name[3-(2-chloroethoxy)-1-fluoropropyl]benzene
SMILESC1=CC=C(C=C1)C(CCOCCCl)F
InChIInChI=1S/C11H14ClFO/c12-7-9-14-8-6-11(13)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyGEZXKQHYYXRNNP-UHFFFAOYSA-N
XLogP2.90
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity137

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.68
LogP ≤ 52.90
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

CID 74556
CID 74556
CID 46632
CID 46632
CID 24062
CID 24062
CID 223538
CID 223538
CID 79929
CID 79929
CID 576410
CID 576410
CID 84329
CID 84329
CID 68508698
CID 68508698
CID 23242775
CID 23242775
CID 53917697
CID 53917697
CID 57143059
CID 57143059
CID 13265955
CID 13265955

Frequently Asked Questions

What is the IUPAC name of [3-(2-Chloroethoxy)-1-fluoropropyl]benzene?
The IUPAC name of [3-(2-Chloroethoxy)-1-fluoropropyl]benzene (CID 177852981) is [3-(2-chloroethoxy)-1-fluoropropyl]benzene.
What is the SMILES notation for [3-(2-Chloroethoxy)-1-fluoropropyl]benzene?
The canonical SMILES for [3-(2-Chloroethoxy)-1-fluoropropyl]benzene is C1=CC=C(C=C1)C(CCOCCCl)F.
What is the InChIKey of [3-(2-Chloroethoxy)-1-fluoropropyl]benzene?
The InChIKey is GEZXKQHYYXRNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO/c12-7-9-14-8-6-11(13)10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of [3-(2-Chloroethoxy)-1-fluoropropyl]benzene?
[3-(2-Chloroethoxy)-1-fluoropropyl]benzene has a molecular weight of 216.68 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-Chloroethoxy)-1-fluoropropyl]benzene is sourced from PubChem (CID 177852981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).