1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid

C10H9F2NO2 — CID 117112290

IUPAC1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
SMILESNc1cc(C2(C(=O)O)CC2)cc(F)c1F
InChIInChI=1S/C10H9F2NO2/c11-6-3-5(4-7(13)8(6)12)10(1-2-10)9(14)15/h3-4H,1-2,13H2,(H,14,15)
InChIKeyODLBHMHURYPSPA-UHFFFAOYSA-N
MW213.18 g/mol
LogP1.66
Rot. Bonds2

About 1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid

1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 117112290) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID117112290
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
SMILESNc1cc(C2(C(=O)O)CC2)cc(F)c1F
InChIInChI=1S/C10H9F2NO2/c11-6-3-5(4-7(13)8(6)12)10(1-2-10)9(14)15/h3-4H,1-2,13H2,(H,14,15)
InChIKeyODLBHMHURYPSPA-UHFFFAOYSA-N
XLogP1.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 84811106
1-(3-chloro-5-fluoro-4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117333149
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid
CID 117114177
1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid
CID 117395684
1-(4-chloro-3-fluoro-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117363594
1-(3,4,5-trifluoro-2-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 84795239
1-(4-chloro-2,3,5-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 117112356
5-[1-(aminomethyl)cyclobutyl]-2,3-difluoroaniline
CID 117113164
4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 57165971
5-(1-carboxycyclohexyl)-3-fluoro-2-hydroxybenzoic acid
CID 117453420
1-(2,4,6-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 83412613

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid (CID 117112290) is 1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid is Nc1cc(C2(C(=O)O)CC2)cc(F)c1F.
What is the InChIKey of 1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is ODLBHMHURYPSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c11-6-3-5(4-7(13)8(6)12)10(1-2-10)9(14)15/h3-4H,1-2,13H2,(H,14,15).
What are the key properties of 1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid?
1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 213.18 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117112290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).