2-fluoro-6-(heptan-2-ylamino)benzoic acid

C14H20FNO2 — CID 79522598

IUPAC2-fluoro-6-(heptan-2-ylamino)benzoic acid
SMILESCCCCCC(C)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H20FNO2/c1-3-4-5-7-10(2)16-12-9-6-8-11(15)13(12)14(17)18/h6,8-10,16H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyAQYCPUQBIDXXHB-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.90
Rot. Bonds7

About 2-fluoro-6-(heptan-2-ylamino)benzoic acid

2-fluoro-6-(heptan-2-ylamino)benzoic acid (PubChem CID 79522598) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-fluoro-6-(heptan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(heptan-2-ylamino)benzoic acid
PubChem CID79522598
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-fluoro-6-(heptan-2-ylamino)benzoic acid
SMILESCCCCCC(C)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H20FNO2/c1-3-4-5-7-10(2)16-12-9-6-8-11(15)13(12)14(17)18/h6,8-10,16H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyAQYCPUQBIDXXHB-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
CID 61464315
2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
CID 79511012
3-fluoro-2-iodo-N-octan-2-ylaniline
CID 114258341
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
2,6-difluoro-N-heptan-2-ylaniline
CID 43123890
2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
CID 79511640
2-(2-ethylhexanoylamino)-6-fluorobenzoic acid
CID 43442827
2,6-difluoro-3-(nonan-2-ylamino)benzamide
CID 155520957
2,6-difluoro-N-octan-2-ylaniline
CID 11356906
2-chloro-6-fluoro-N-heptan-2-ylbenzamide
CID 78789535

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(heptan-2-ylamino)benzoic acid?
The IUPAC name of 2-fluoro-6-(heptan-2-ylamino)benzoic acid (CID 79522598) is 2-fluoro-6-(heptan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(heptan-2-ylamino)benzoic acid?
The canonical SMILES for 2-fluoro-6-(heptan-2-ylamino)benzoic acid is CCCCCC(C)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(heptan-2-ylamino)benzoic acid?
The InChIKey is AQYCPUQBIDXXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-3-4-5-7-10(2)16-12-9-6-8-11(15)13(12)14(17)18/h6,8-10,16H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 2-fluoro-6-(heptan-2-ylamino)benzoic acid?
2-fluoro-6-(heptan-2-ylamino)benzoic acid has a molecular weight of 253.32 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(heptan-2-ylamino)benzoic acid is sourced from PubChem (CID 79522598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).