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

C14H19FN2O3 — CID 107403715

IUPAC5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid
SMILESCC1(O)CCCN(c2cc(F)c(C(=O)O)cc2N)CC1
InChIInChI=1S/C14H19FN2O3/c1-14(20)3-2-5-17(6-4-14)12-8-10(15)9(13(18)19)7-11(12)16/h7-8,20H,2-6,16H2,1H3,(H,18,19)
InChIKeyAPCKTGSBFCGQCS-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.85
Rot. Bonds2

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

5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid (PubChem CID 107403715) has the molecular formula C14H19FN2O3 and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid
PubChem CID107403715
Molecular FormulaC14H19FN2O3
Molecular Weight282.32 g/mol
Exact Mass282.14
IUPAC Name5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid
SMILESCC1(O)CCCN(c2cc(F)c(C(=O)O)cc2N)CC1
InChIInChI=1S/C14H19FN2O3/c1-14(20)3-2-5-17(6-4-14)12-8-10(15)9(13(18)19)7-11(12)16/h7-8,20H,2-6,16H2,1H3,(H,18,19)
InChIKeyAPCKTGSBFCGQCS-UHFFFAOYSA-N
XLogP1.85
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-fluoro-5-methoxyphenyl)-4-methylpiperidin-4-ol
CID 81097828
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
2-amino-3-fluoro-6-(4-hydroxy-4-methylpiperidin-1-yl)benzoic acid
CID 83206772
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268
5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide
CID 107404624
1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol
CID 107403607
2-amino-5-(2,2-dimethylpyrrolidin-1-yl)-4-fluorobenzoic acid
CID 63219128
1-(2-amino-4-methylphenyl)-4-methylpiperidin-4-ol
CID 81098277
4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid
CID 81095842
(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406836
(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096176
4,5-difluoro-2-pyrrolidin-1-ylaniline
CID 130536593

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid (CID 107403715) is 5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid is CC1(O)CCCN(c2cc(F)c(C(=O)O)cc2N)CC1.
What is the InChIKey of 5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid?
The InChIKey is APCKTGSBFCGQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-14(20)3-2-5-17(6-4-14)12-8-10(15)9(13(18)19)7-11(12)16/h7-8,20H,2-6,16H2,1H3,(H,18,19).
What are the key properties of 5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid?
5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-(4-hydroxy-4-methylazepan-1-yl)benzoic acid is sourced from PubChem (CID 107403715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).