2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine

C13H17F2NO2 — CID 62598927

IUPAC2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
SMILESFc1ccc(OCCNCC2CCCO2)cc1F
InChIInChI=1S/C13H17F2NO2/c14-12-4-3-10(8-13(12)15)18-7-5-16-9-11-2-1-6-17-11/h3-4,8,11,16H,1-2,5-7,9H2
InChIKeyXSQSFWUZWRIDGB-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.11
Rot. Bonds6

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

2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 62598927) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID62598927
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
SMILESFc1ccc(OCCNCC2CCCO2)cc1F
InChIInChI=1S/C13H17F2NO2/c14-12-4-3-10(8-13(12)15)18-7-5-16-9-11-2-1-6-17-11/h3-4,8,11,16H,1-2,5-7,9H2
InChIKeyXSQSFWUZWRIDGB-UHFFFAOYSA-N
XLogP2.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 81269052
6-(4-fluorophenoxy)-N-(oxolan-2-ylmethyl)hexan-1-amine
CID 3765371
2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine
CID 7394073
2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine
CID 55014516
N-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182506
2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride
CID 2995705
N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54809567
4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid
CID 4829898
1-[2-(3,4-difluorophenoxy)ethyl]-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95759878
N-[2-(3,4-difluorophenoxy)ethyl]-4-(oxolan-2-yl)piperidine-1-carboxamide
CID 127996993
N-[[(2R)-oxolan-2-yl]methyl]-2-(2-propan-2-yloxyphenoxy)ethanamine
CID 2430853
2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 54797397

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of 2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine (CID 62598927) is 2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine is Fc1ccc(OCCNCC2CCCO2)cc1F.
What is the InChIKey of 2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is XSQSFWUZWRIDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c14-12-4-3-10(8-13(12)15)18-7-5-16-9-11-2-1-6-17-11/h3-4,8,11,16H,1-2,5-7,9H2.
What are the key properties of 2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine?
2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 257.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 62598927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).