butyl 3-amino-2,6-difluorobenzoate

C11H13F2NO2 — CID 70315596

IUPACbutyl 3-amino-2,6-difluorobenzoate
SMILESCCCCOC(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C11H13F2NO2/c1-2-3-6-16-11(15)9-7(12)4-5-8(14)10(9)13/h4-5H,2-3,6,14H2,1H3
InChIKeyLORSLTZSWBJPLP-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.50
Rot. Bonds4

About butyl 3-amino-2,6-difluorobenzoate

butyl 3-amino-2,6-difluorobenzoate (PubChem CID 70315596) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is butyl 3-amino-2,6-difluorobenzoate.

Molecular Properties

Compound Namebutyl 3-amino-2,6-difluorobenzoate
PubChem CID70315596
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namebutyl 3-amino-2,6-difluorobenzoate
SMILESCCCCOC(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C11H13F2NO2/c1-2-3-6-16-11(15)9-7(12)4-5-8(14)10(9)13/h4-5H,2-3,6,14H2,1H3
InChIKeyLORSLTZSWBJPLP-UHFFFAOYSA-N
XLogP2.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
tridecyl 2,6-difluoro-3-methylbenzoate
CID 91726349
pentadecyl 2,6-difluoro-3-methylbenzoate
CID 91726351
2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate
CID 79772784
propan-2-yl 3-amino-2,6-difluorobenzoate
CID 79772995
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
propyl 2-amino-6-fluorobenzoate
CID 43443196
butyl 3-amino-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(hydroxymethyl)benzoate
CID 142640826
(3-amino-2,6-difluorophenyl)-(4-ethoxyphenyl)methanone
CID 79773002
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533
3-amino-N-ethyl-2,6-difluoro-N-propylbenzamide
CID 79773079
butyl 2-amino-3-fluorobenzoate
CID 80502132

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-2,6-difluorobenzoate?
The IUPAC name of butyl 3-amino-2,6-difluorobenzoate (CID 70315596) is butyl 3-amino-2,6-difluorobenzoate.
What is the SMILES notation for butyl 3-amino-2,6-difluorobenzoate?
The canonical SMILES for butyl 3-amino-2,6-difluorobenzoate is CCCCOC(=O)c1c(F)ccc(N)c1F.
What is the InChIKey of butyl 3-amino-2,6-difluorobenzoate?
The InChIKey is LORSLTZSWBJPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-2-3-6-16-11(15)9-7(12)4-5-8(14)10(9)13/h4-5H,2-3,6,14H2,1H3.
What are the key properties of butyl 3-amino-2,6-difluorobenzoate?
butyl 3-amino-2,6-difluorobenzoate has a molecular weight of 229.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-2,6-difluorobenzoate is sourced from PubChem (CID 70315596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).