3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid

C10H8ClF2NO2 — CID 91287019

IUPAC3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(N(Cl)C2CC2)c1
InChIInChI=1S/C10H8ClF2NO2/c11-14(6-1-2-6)8-4-5(10(15)16)3-7(12)9(8)13/h3-4,6H,1-2H2,(H,15,16)
InChIKeySVZFYCYTWBBCIR-UHFFFAOYSA-N
MW247.63 g/mol
LogP2.79
Rot. Bonds3

About 3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid

3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid (PubChem CID 91287019) has the molecular formula C10H8ClF2NO2 and a molecular weight of 247.63 g/mol. Its IUPAC name is 3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid
PubChem CID91287019
Molecular FormulaC10H8ClF2NO2
Molecular Weight247.63 g/mol
Exact Mass247.02
IUPAC Name3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(N(Cl)C2CC2)c1
InChIInChI=1S/C10H8ClF2NO2/c11-14(6-1-2-6)8-4-5(10(15)16)3-7(12)9(8)13/h3-4,6H,1-2H2,(H,15,16)
InChIKeySVZFYCYTWBBCIR-UHFFFAOYSA-N
XLogP2.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.63
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid?
The IUPAC name of 3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid (CID 91287019) is 3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid?
The canonical SMILES for 3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid is O=C(O)c1cc(F)c(F)c(N(Cl)C2CC2)c1.
What is the InChIKey of 3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid?
The InChIKey is SVZFYCYTWBBCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NO2/c11-14(6-1-2-6)8-4-5(10(15)16)3-7(12)9(8)13/h3-4,6H,1-2H2,(H,15,16).
What are the key properties of 3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid?
3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid has a molecular weight of 247.63 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(cyclopropyl)amino]-4,5-difluorobenzoic acid is sourced from PubChem (CID 91287019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).