1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid

C11H11BrFNO2 — CID 106702434

IUPAC1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCC1CC1(C(=O)O)c1cc(F)cc(Br)c1N
InChIInChI=1S/C11H11BrFNO2/c1-5-4-11(5,10(15)16)7-2-6(13)3-8(12)9(7)14/h2-3,5H,4,14H2,1H3,(H,15,16)
InChIKeyKHHYMGSEGNKKSQ-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.53
Rot. Bonds2

About 1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid

1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid (PubChem CID 106702434) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid
PubChem CID106702434
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCC1CC1(C(=O)O)c1cc(F)cc(Br)c1N
InChIInChI=1S/C11H11BrFNO2/c1-5-4-11(5,10(15)16)7-2-6(13)3-8(12)9(7)14/h2-3,5H,4,14H2,1H3,(H,15,16)
InChIKeyKHHYMGSEGNKKSQ-UHFFFAOYSA-N
XLogP2.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.53
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-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 106702438
1-(2-amino-5-tert-butylphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 106702424
1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117462812
1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 83488510
2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylic acid
CID 83483787
7-bromo-5-fluoro-2'-methylspiro[1,2-dihydroindole-3,1'-cyclopropane]
CID 106701792
1-(2-amino-3,5-difluorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 106702449
2-bromo-4-fluoro-6-methylaniline
CID 2773378
2-[(1R)-1-aminoethyl]-6-bromo-4-fluoroaniline
CID 131118932
2-amino-6-bromo-4-fluorobenzoic acid
CID 122237255
2-bromo-4-fluoro-6-nitrosoaniline
CID 134455262
4-amino-3-bromo-5-fluorobenzoic acid;hydrochloride
CID 70622894

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid (CID 106702434) is 1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid is CC1CC1(C(=O)O)c1cc(F)cc(Br)c1N.
What is the InChIKey of 1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is KHHYMGSEGNKKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-5-4-11(5,10(15)16)7-2-6(13)3-8(12)9(7)14/h2-3,5H,4,14H2,1H3,(H,15,16).
What are the key properties of 1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid?
1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 288.12 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-bromo-5-fluorophenyl)-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 106702434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).