3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine

C12H16F2N2O — CID 55086070

IUPAC3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1c(N)ccc(F)c1F)C1CCCO1
InChIInChI=1S/C12H16F2N2O/c1-7(10-3-2-6-17-10)16-12-9(15)5-4-8(13)11(12)14/h4-5,7,10,16H,2-3,6,15H2,1H3
InChIKeyFMZLNKREAATQGI-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.53
Rot. Bonds3

About 3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine

3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 55086070) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
PubChem CID55086070
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1c(N)ccc(F)c1F)C1CCCO1
InChIInChI=1S/C12H16F2N2O/c1-7(10-3-2-6-17-10)16-12-9(15)5-4-8(13)11(12)14/h4-5,7,10,16H,2-3,6,15H2,1H3
InChIKeyFMZLNKREAATQGI-UHFFFAOYSA-N
XLogP2.53
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1-cyclopropylethyl)-3,4-difluorobenzene-1,2-diamine
CID 62532486
3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 43533841
4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine
CID 106750412
methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
CID 112578121
2,3-difluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62648709
N-[1-(2,5-difluorophenyl)ethyl]-1-(oxolan-2-yl)ethanamine
CID 43208558
4-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyridine-3,4-diamine
CID 93103324
3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 116791500
4-N-[1-(oxolan-2-yl)ethyl]quinazoline-2,4-diamine
CID 80780771
N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline
CID 62646141
N-[(4-fluoro-3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 55039910
2-chloro-5-fluoro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-4-amine
CID 79081832

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine (CID 55086070) is 3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine is CC(Nc1c(N)ccc(F)c1F)C1CCCO1.
What is the InChIKey of 3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is FMZLNKREAATQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-7(10-3-2-6-17-10)16-12-9(15)5-4-8(13)11(12)14/h4-5,7,10,16H,2-3,6,15H2,1H3.
What are the key properties of 3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 242.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 55086070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).