2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid

C14H19FN2O2 — CID 63627237

IUPAC2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid
SMILESCC1CCCN(c2cc(C(=O)O)c(N)cc2F)CC1
InChIInChI=1S/C14H19FN2O2/c1-9-3-2-5-17(6-4-9)13-7-10(14(18)19)12(16)8-11(13)15/h7-9H,2-6,16H2,1H3,(H,18,19)
InChIKeyIKXZQOFMEZXECM-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.73
Rot. Bonds2

About 2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid

2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid (PubChem CID 63627237) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid
PubChem CID63627237
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid
SMILESCC1CCCN(c2cc(C(=O)O)c(N)cc2F)CC1
InChIInChI=1S/C14H19FN2O2/c1-9-3-2-5-17(6-4-9)13-7-10(14(18)19)12(16)8-11(13)15/h7-9H,2-6,16H2,1H3,(H,18,19)
InChIKeyIKXZQOFMEZXECM-UHFFFAOYSA-N
XLogP2.73
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
2-amino-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)benzamide
CID 103501374
4-methyl-2-(4-methylazepan-1-yl)benzoic acid
CID 63627425
3-amino-2-(4-methylazepan-1-yl)benzoic acid
CID 112578959
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid
CID 107225241
2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzamide
CID 102964173
1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone
CID 104528853
methyl 2-amino-4-fluoro-5-(3-methoxypiperidin-1-yl)benzoate
CID 102964172
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
4-methoxy-2-(4-methylazepan-1-yl)benzoic acid
CID 81309603

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid (CID 63627237) is 2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid is CC1CCCN(c2cc(C(=O)O)c(N)cc2F)CC1.
What is the InChIKey of 2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid?
The InChIKey is IKXZQOFMEZXECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-9-3-2-5-17(6-4-9)13-7-10(14(18)19)12(16)8-11(13)15/h7-9H,2-6,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid?
2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid is sourced from PubChem (CID 63627237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).