(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate

C12H16FNO3 — CID 79355200

IUPAC(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
SMILESCC(C)(O)CCOC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FNO3/c1-12(2,16)5-6-17-11(15)8-3-4-10(14)9(13)7-8/h3-4,7,16H,5-6,14H2,1-2H3
InChIKeyNUPQRQIBVKMFQJ-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.73
Rot. Bonds4

About (3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate

(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate (PubChem CID 79355200) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
PubChem CID79355200
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
SMILESCC(C)(O)CCOC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FNO3/c1-12(2,16)5-6-17-11(15)8-3-4-10(14)9(13)7-8/h3-4,7,16H,5-6,14H2,1-2H3
InChIKeyNUPQRQIBVKMFQJ-UHFFFAOYSA-N
XLogP1.73
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.73
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-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
2-tert-butylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728822
3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032
5-hydroxypentyl 4-amino-3-fluorobenzoate
CID 55103413
(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate
CID 79621802
2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728821
2-propylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728823
3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
CID 66226889
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
CID 62681353
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624
[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 55102737

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate?
The IUPAC name of (3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate (CID 79355200) is (3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate.
What is the SMILES notation for (3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate?
The canonical SMILES for (3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate is CC(C)(O)CCOC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of (3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate?
The InChIKey is NUPQRQIBVKMFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-12(2,16)5-6-17-11(15)8-3-4-10(14)9(13)7-8/h3-4,7,16H,5-6,14H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate?
(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate has a molecular weight of 241.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate is sourced from PubChem (CID 79355200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).