3-fluoropropyl 3-amino-2-chlorobenzoate

C10H11ClFNO2 — CID 112580319

IUPAC3-fluoropropyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCCCF)c1Cl
InChIInChI=1S/C10H11ClFNO2/c11-9-7(3-1-4-8(9)13)10(14)15-6-2-5-12/h1,3-4H,2,5-6,13H2
InChIKeyJXSANBPITUEREQ-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.44
Rot. Bonds4

About 3-fluoropropyl 3-amino-2-chlorobenzoate

3-fluoropropyl 3-amino-2-chlorobenzoate (PubChem CID 112580319) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 3-fluoropropyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name3-fluoropropyl 3-amino-2-chlorobenzoate
PubChem CID112580319
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name3-fluoropropyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCCCF)c1Cl
InChIInChI=1S/C10H11ClFNO2/c11-9-7(3-1-4-8(9)13)10(14)15-6-2-5-12/h1,3-4H,2,5-6,13H2
InChIKeyJXSANBPITUEREQ-UHFFFAOYSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.44
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

3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate
CID 112580316
3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
CID 112580372
(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
CID 115936135
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
1-cyanopropyl 3-amino-2-chlorobenzoate
CID 112580414
3-fluoropropyl 4-amino-2-fluorobenzoate
CID 81113664

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 3-amino-2-chlorobenzoate?
The IUPAC name of 3-fluoropropyl 3-amino-2-chlorobenzoate (CID 112580319) is 3-fluoropropyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for 3-fluoropropyl 3-amino-2-chlorobenzoate?
The canonical SMILES for 3-fluoropropyl 3-amino-2-chlorobenzoate is Nc1cccc(C(=O)OCCCF)c1Cl.
What is the InChIKey of 3-fluoropropyl 3-amino-2-chlorobenzoate?
The InChIKey is JXSANBPITUEREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c11-9-7(3-1-4-8(9)13)10(14)15-6-2-5-12/h1,3-4H,2,5-6,13H2.
What are the key properties of 3-fluoropropyl 3-amino-2-chlorobenzoate?
3-fluoropropyl 3-amino-2-chlorobenzoate has a molecular weight of 231.65 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 112580319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).