1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid

C11H11F2NO2 — CID 22182767

IUPAC1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid
SMILESNCC1(C(=O)O)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO2/c12-7-1-6(2-8(13)3-7)9-4-11(9,5-14)10(15)16/h1-3,9H,4-5,14H2,(H,15,16)
InChIKeyWQFCYEVIBCCWOR-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.48
Rot. Bonds3

About 1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid

1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 22182767) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID22182767
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid
SMILESNCC1(C(=O)O)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO2/c12-7-1-6(2-8(13)3-7)9-4-11(9,5-14)10(15)16/h1-3,9H,4-5,14H2,(H,15,16)
InChIKeyWQFCYEVIBCCWOR-UHFFFAOYSA-N
XLogP1.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid (CID 22182767) is 1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid is NCC1(C(=O)O)CC1c1cc(F)cc(F)c1.
What is the InChIKey of 1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is WQFCYEVIBCCWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c12-7-1-6(2-8(13)3-7)9-4-11(9,5-14)10(15)16/h1-3,9H,4-5,14H2,(H,15,16).
What are the key properties of 1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid?
1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 227.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-2-(3,5-difluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22182767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).