propyl 3-amino-4-fluorobenzoate

C10H12FNO2 — CID 60834719

IUPACpropyl 3-amino-4-fluorobenzoate
SMILESCCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C10H12FNO2/c1-2-5-14-10(13)7-3-4-8(11)9(12)6-7/h3-4,6H,2,5,12H2,1H3
InChIKeyJZPHUGPXUCMJHX-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.97
Rot. Bonds3

About propyl 3-amino-4-fluorobenzoate

propyl 3-amino-4-fluorobenzoate (PubChem CID 60834719) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is propyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Namepropyl 3-amino-4-fluorobenzoate
PubChem CID60834719
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Namepropyl 3-amino-4-fluorobenzoate
SMILESCCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C10H12FNO2/c1-2-5-14-10(13)7-3-4-8(11)9(12)6-7/h3-4,6H,2,5,12H2,1H3
InChIKeyJZPHUGPXUCMJHX-UHFFFAOYSA-N
XLogP1.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
propyl 4-fluoro-3-sulfanylbenzoate
CID 107018147
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
methoxymethyl 3-amino-4-fluorobenzoate
CID 65364698
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
CID 103403556
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
propyl 3-amino-4-propylbenzoate
CID 175274272
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973
propyl 3,4,5-trifluorobenzoate
CID 63186256
tetradecyl 3,4-difluorobenzoate
CID 91717371

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-4-fluorobenzoate?
The IUPAC name of propyl 3-amino-4-fluorobenzoate (CID 60834719) is propyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for propyl 3-amino-4-fluorobenzoate?
The canonical SMILES for propyl 3-amino-4-fluorobenzoate is CCCOC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of propyl 3-amino-4-fluorobenzoate?
The InChIKey is JZPHUGPXUCMJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2/c1-2-5-14-10(13)7-3-4-8(11)9(12)6-7/h3-4,6H,2,5,12H2,1H3.
What are the key properties of propyl 3-amino-4-fluorobenzoate?
propyl 3-amino-4-fluorobenzoate has a molecular weight of 197.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 60834719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).