1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid

C12H13BrFNO2 — CID 115242863

IUPAC1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCN(CC1(C(=O)O)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO2/c1-15(7-12(4-5-12)11(16)17)10-6-8(13)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyJSEVBDQVCSXFGV-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.89
Rot. Bonds4

About 1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid

1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115242863) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115242863
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCN(CC1(C(=O)O)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO2/c1-15(7-12(4-5-12)11(16)17)10-6-8(13)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyJSEVBDQVCSXFGV-UHFFFAOYSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243408
1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246466
N-(5-bromo-2-fluorophenyl)-N-methyl-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115182970
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
5-bromo-N-ethyl-2-fluoro-N-methylaniline
CID 115259359
N-(5-bromo-2-fluorophenyl)-N-methylacetamide
CID 115191064
1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246442
5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline
CID 115214767
1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243086
1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 63495824
4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178564
1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246460

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid (CID 115242863) is 1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid is CN(CC1(C(=O)O)CC1)c1cc(Br)ccc1F.
What is the InChIKey of 1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JSEVBDQVCSXFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-15(7-12(4-5-12)11(16)17)10-6-8(13)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 302.14 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115242863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).