1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid

C13H16FNO3 — CID 116958135

IUPAC1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1ccc(OC)c(F)c1)C1(C(=O)O)CC1
InChIInChI=1S/C13H16FNO3/c1-15-11(13(5-6-13)12(16)17)8-3-4-10(18-2)9(14)7-8/h3-4,7,11,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyDGKYQGZQLGJSFM-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.96
Rot. Bonds5

About 1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid

1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116958135) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID116958135
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1ccc(OC)c(F)c1)C1(C(=O)O)CC1
InChIInChI=1S/C13H16FNO3/c1-15-11(13(5-6-13)12(16)17)8-3-4-10(18-2)9(14)7-8/h3-4,7,11,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyDGKYQGZQLGJSFM-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958147
1-(3-fluoro-4-methoxyphenyl)-N-methyl-1-[1-(methylaminomethyl)cyclopropyl]methanamine
CID 116958531
1-[(3-fluorophenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958196
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937
1-(1-ethoxycyclohexyl)-1-(3-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 116763851
1-[(4-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958932
2-(3-fluoro-4-methoxyphenyl)-2-(methylamino)acetamide
CID 65096535
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propanamide
CID 65236183
1-[(5-ethyl-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958159
1-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954300
1-[(4-fluorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958929

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid (CID 116958135) is 1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid is CNC(c1ccc(OC)c(F)c1)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DGKYQGZQLGJSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-15-11(13(5-6-13)12(16)17)8-3-4-10(18-2)9(14)7-8/h3-4,7,11,15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 253.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116958135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).