acetic acid;1,2-dichloro-4-fluorobenzene

C8H7Cl2FO2 — CID 174538740

IUPACacetic acid;1,2-dichloro-4-fluorobenzene
SMILESCC(=O)O.Fc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H3Cl2F.C2H4O2/c7-5-2-1-4(9)3-6(5)8;1-2(3)4/h1-3H;1H3,(H,3,4)
InChIKeySSEVTBNLJIUGML-UHFFFAOYSA-N
MW225.05 g/mol
LogP3.22
Rot. Bonds

About acetic acid;1,2-dichloro-4-fluorobenzene

acetic acid;1,2-dichloro-4-fluorobenzene (PubChem CID 174538740) has the molecular formula C8H7Cl2FO2 and a molecular weight of 225.05 g/mol. Its IUPAC name is acetic acid;1,2-dichloro-4-fluorobenzene.

Molecular Properties

Compound Nameacetic acid;1,2-dichloro-4-fluorobenzene
PubChem CID174538740
Molecular FormulaC8H7Cl2FO2
Molecular Weight225.05 g/mol
Exact Mass223.98
IUPAC Nameacetic acid;1,2-dichloro-4-fluorobenzene
SMILESCC(=O)O.Fc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H3Cl2F.C2H4O2/c7-5-2-1-4(9)3-6(5)8;1-2(3)4/h1-3H;1H3,(H,3,4)
InChIKeySSEVTBNLJIUGML-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluorobenzoic acid;2-chloro-5-fluorobenzoic acid
CID 159908135
N-(2-chloro-5-fluorophenyl)acetamide
CID 102458235
(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid
CID 170873493
2-(2-chloro-5-fluorophenyl)-2-oxoacetic acid
CID 117291128
1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
CID 105394181
acetic acid;1,3,5-trifluorobenzene
CID 162178148
3-(2-chloro-5-fluorophenyl)-2-methylbutanoic acid
CID 105396237
1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446364
2-chloro-1-(2-chloro-5-fluorophenyl)propan-1-one
CID 118804223
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
acetic acid;2-fluoronaphthalene
CID 174506324
1-[2-(2-chloro-4-fluorophenyl)phenyl]ethanone
CID 115504911

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,2-dichloro-4-fluorobenzene?
The IUPAC name of acetic acid;1,2-dichloro-4-fluorobenzene (CID 174538740) is acetic acid;1,2-dichloro-4-fluorobenzene.
What is the SMILES notation for acetic acid;1,2-dichloro-4-fluorobenzene?
The canonical SMILES for acetic acid;1,2-dichloro-4-fluorobenzene is CC(=O)O.Fc1ccc(Cl)c(Cl)c1.
What is the InChIKey of acetic acid;1,2-dichloro-4-fluorobenzene?
The InChIKey is SSEVTBNLJIUGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2F.C2H4O2/c7-5-2-1-4(9)3-6(5)8;1-2(3)4/h1-3H;1H3,(H,3,4).
What are the key properties of acetic acid;1,2-dichloro-4-fluorobenzene?
acetic acid;1,2-dichloro-4-fluorobenzene has a molecular weight of 225.05 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,2-dichloro-4-fluorobenzene is sourced from PubChem (CID 174538740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).