1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine

C13H17F2NO — CID 43179213

IUPAC1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCO1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO/c1-9(16-8-11-3-2-6-17-11)10-4-5-12(14)13(15)7-10/h4-5,7,9,11,16H,2-3,6,8H2,1H3
InChIKeySXBGRNIWNSDRFE-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.79
Rot. Bonds4

About 1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine

1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 43179213) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID43179213
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCO1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO/c1-9(16-8-11-3-2-6-17-11)10-4-5-12(14)13(15)7-10/h4-5,7,9,11,16H,2-3,6,8H2,1H3
InChIKeySXBGRNIWNSDRFE-UHFFFAOYSA-N
XLogP2.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine (CID 43179213) is 1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine is CC(NCC1CCCO1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is SXBGRNIWNSDRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-9(16-8-11-3-2-6-17-11)10-4-5-12(14)13(15)7-10/h4-5,7,9,11,16H,2-3,6,8H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine?
1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 241.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 43179213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).