2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid

C17H17Cl2F2NO4 — CID 157165383

IUPAC2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid
SMILESCOc1cc(C)c(Cl)c(C(=O)O)c1F.COc1cc(C)c(Cl)c(N)c1F
InChIInChI=1S/C9H8ClFO3.C8H9ClFNO/c1-4-3-5(14-2)8(11)6(7(4)10)9(12)13;1-4-3-5(12-2)7(10)8(11)6(4)9/h3H,1-2H3,(H,12,13);3H,11H2,1-2H3
InChIKeyAMVRZYNWNPFFEC-UHFFFAOYSA-N
MW408.23 g/mol
LogP4.87
Rot. Bonds3

About 2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid

2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid (PubChem CID 157165383) has the molecular formula C17H17Cl2F2NO4 and a molecular weight of 408.23 g/mol. Its IUPAC name is 2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid
PubChem CID157165383
Molecular FormulaC17H17Cl2F2NO4
Molecular Weight408.23 g/mol
Exact Mass407.05
IUPAC Name2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid
SMILESCOc1cc(C)c(Cl)c(C(=O)O)c1F.COc1cc(C)c(Cl)c(N)c1F
InChIInChI=1S/C9H8ClFO3.C8H9ClFNO/c1-4-3-5(14-2)8(11)6(7(4)10)9(12)13;1-4-3-5(12-2)7(10)8(11)6(4)9/h3H,1-2H3,(H,12,13);3H,11H2,1-2H3
InChIKeyAMVRZYNWNPFFEC-UHFFFAOYSA-N
XLogP4.87
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-chloro-4,6-dimethoxybenzoic acid
CID 136575886
methyl 2-amino-6-fluoro-5-methoxy-3-methylbenzoate
CID 102741920
2-amino-4-methoxy-6-methylbenzene-1,3-dicarboxylic acid
CID 151960724
5-chloro-2-fluoro-3,6-dimethoxybenzoic acid
CID 84797146
5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid
CID 118456895
4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid
CID 155684201
2,6-difluoro-3-hydroxy-5-methoxybenzoic acid
CID 18444822
2-chloro-3-fluoro-6-hydroxy-5-methoxybenzoic acid
CID 117314957
methyl 2,6-difluoro-3-methoxy-5-methylbenzoate
CID 90163848
3-chloro-2-fluoro-5,6-dimethoxybenzoic acid
CID 117341260
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-oxoacetamide
CID 116924450
3-amino-2-chloro-5-methoxy-4-methylbenzoic acid
CID 84681342

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid?
The IUPAC name of 2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid (CID 157165383) is 2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid.
What is the SMILES notation for 2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid?
The canonical SMILES for 2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid is COc1cc(C)c(Cl)c(C(=O)O)c1F.COc1cc(C)c(Cl)c(N)c1F.
What is the InChIKey of 2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid?
The InChIKey is AMVRZYNWNPFFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO3.C8H9ClFNO/c1-4-3-5(14-2)8(11)6(7(4)10)9(12)13;1-4-3-5(12-2)7(10)8(11)6(4)9/h3H,1-2H3,(H,12,13);3H,11H2,1-2H3.
What are the key properties of 2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid?
2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid has a molecular weight of 408.23 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid is sourced from PubChem (CID 157165383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).