acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid

C17H15Cl2F2NO6 — CID 157068399

IUPACacetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid
SMILESCC(=O)O.Cc1cc(C(=O)O)c(Cl)cc1F.Nc1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C8H6ClFO2.C7H5ClFNO2.C2H4O2/c1-4-2-5(8(11)12)6(9)3-7(4)10;8-4-2-5(9)6(10)1-3(4)7(11)12;1-2(3)4/h2-3H,1H3,(H,11,12);1-2H,10H2,(H,11,12);1H3,(H,3,4)
InChIKeyIFDQPYRYDUUPPP-UHFFFAOYSA-N
MW438.21 g/mol
LogP4.34
Rot. Bonds2

About acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid

acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid (PubChem CID 157068399) has the molecular formula C17H15Cl2F2NO6 and a molecular weight of 438.21 g/mol. Its IUPAC name is acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Nameacetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid
PubChem CID157068399
Molecular FormulaC17H15Cl2F2NO6
Molecular Weight438.21 g/mol
Exact Mass437.02
IUPAC Nameacetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid
SMILESCC(=O)O.Cc1cc(C(=O)O)c(Cl)cc1F.Nc1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C8H6ClFO2.C7H5ClFNO2.C2H4O2/c1-4-2-5(8(11)12)6(9)3-7(4)10;8-4-2-5(9)6(10)1-3(4)7(11)12;1-2(3)4/h2-3H,1H3,(H,11,12);1-2H,10H2,(H,11,12);1H3,(H,3,4)
InChIKeyIFDQPYRYDUUPPP-UHFFFAOYSA-N
XLogP4.34
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.21
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(5-amino-2,4-difluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanone
CID 81050999
2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride
CID 160658516
(3-amino-4,5-dichlorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanone
CID 81050839
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
(3-amino-2-chlorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanone
CID 112580817
2,4-dichloro-5-methylbenzoic acid;ethane
CID 145266813
1-(5-amino-4-chloro-2-fluorophenyl)ethanone
CID 131597067
(2-chloro-4-fluoro-5-methylphenyl)-(2,5-dichlorophenyl)methanone
CID 81045885
2-chloro-4-fluoro-5-methylsulfanylbenzoic acid
CID 91881656
2-[(5-amino-2-chloro-4-fluorobenzoyl)amino]acetic acid
CID 86713109
N-(2-aminoethyl)-2-chloro-4-fluoro-5-methylbenzamide
CID 119382876
(4-amino-3-methoxyphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanone
CID 104785073

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid?
The IUPAC name of acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid (CID 157068399) is acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid.
What is the SMILES notation for acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid?
The canonical SMILES for acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid is CC(=O)O.Cc1cc(C(=O)O)c(Cl)cc1F.Nc1cc(C(=O)O)c(Cl)cc1F.
What is the InChIKey of acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid?
The InChIKey is IFDQPYRYDUUPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2.C7H5ClFNO2.C2H4O2/c1-4-2-5(8(11)12)6(9)3-7(4)10;8-4-2-5(9)6(10)1-3(4)7(11)12;1-2(3)4/h2-3H,1H3,(H,11,12);1-2H,10H2,(H,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid?
acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid has a molecular weight of 438.21 g/mol, XLogP of 4.34, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 157068399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).