N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine

C13H17F2NO — CID 54893285

IUPACN-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESFc1ccc(F)c(CNCCC2CCCO2)c1
InChIInChI=1S/C13H17F2NO/c14-11-3-4-13(15)10(8-11)9-16-6-5-12-2-1-7-17-12/h3-4,8,12,16H,1-2,5-7,9H2
InChIKeyGSOKQDLXBLKEIT-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.62
Rot. Bonds5

About N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine

N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine (PubChem CID 54893285) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
PubChem CID54893285
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC NameN-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESFc1ccc(F)c(CNCCC2CCCO2)c1
InChIInChI=1S/C13H17F2NO/c14-11-3-4-13(15)10(8-11)9-16-6-5-12-2-1-7-17-12/h3-4,8,12,16H,1-2,5-7,9H2
InChIKeyGSOKQDLXBLKEIT-UHFFFAOYSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine (CID 54893285) is N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine is Fc1ccc(F)c(CNCCC2CCCO2)c1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The InChIKey is GSOKQDLXBLKEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c14-11-3-4-13(15)10(8-11)9-16-6-5-12-2-1-7-17-12/h3-4,8,12,16H,1-2,5-7,9H2.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine has a molecular weight of 241.28 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 54893285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).