(3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate

C12H12ClF2NO2 — CID 123901268

IUPAC(3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate
SMILESNc1cc(OC(=O)CCC2CC2(F)F)ccc1Cl
InChIInChI=1S/C12H12ClF2NO2/c13-9-3-2-8(5-10(9)16)18-11(17)4-1-7-6-12(7,14)15/h2-3,5,7H,1,4,6,16H2
InChIKeyXTANKALTLGESPW-UHFFFAOYSA-N
MW275.68 g/mol
LogP3.26
Rot. Bonds4

About (3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate

(3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate (PubChem CID 123901268) has the molecular formula C12H12ClF2NO2 and a molecular weight of 275.68 g/mol. Its IUPAC name is (3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate.

Molecular Properties

Compound Name(3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate
PubChem CID123901268
Molecular FormulaC12H12ClF2NO2
Molecular Weight275.68 g/mol
Exact Mass275.05
IUPAC Name(3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate
SMILESNc1cc(OC(=O)CCC2CC2(F)F)ccc1Cl
InChIInChI=1S/C12H12ClF2NO2/c13-9-3-2-8(5-10(9)16)18-11(17)4-1-7-6-12(7,14)15/h2-3,5,7H,1,4,6,16H2
InChIKeyXTANKALTLGESPW-UHFFFAOYSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.68
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate?
The IUPAC name of (3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate (CID 123901268) is (3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate.
What is the SMILES notation for (3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate?
The canonical SMILES for (3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate is Nc1cc(OC(=O)CCC2CC2(F)F)ccc1Cl.
What is the InChIKey of (3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate?
The InChIKey is XTANKALTLGESPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO2/c13-9-3-2-8(5-10(9)16)18-11(17)4-1-7-6-12(7,14)15/h2-3,5,7H,1,4,6,16H2.
What are the key properties of (3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate?
(3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate has a molecular weight of 275.68 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate is sourced from PubChem (CID 123901268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).