3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine

C12H16F2N2O — CID 114129599

IUPAC3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1NCCC1CCOC1
InChIInChI=1S/C12H16F2N2O/c13-9-5-10(14)12(15)11(6-9)16-3-1-8-2-4-17-7-8/h5-6,8,16H,1-4,7,15H2
InChIKeyQJFIWPAKUULSNM-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.39
Rot. Bonds4

About 3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine

3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 114129599) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine
PubChem CID114129599
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1NCCC1CCOC1
InChIInChI=1S/C12H16F2N2O/c13-9-5-10(14)12(15)11(6-9)16-3-1-8-2-4-17-7-8/h5-6,8,16H,1-4,7,15H2
InChIKeyQJFIWPAKUULSNM-UHFFFAOYSA-N
XLogP2.39
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.39
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

1-N-(3-cyclopentylpropyl)-3,5-difluorobenzene-1,2-diamine
CID 114136547
3,5-difluoro-6-N-[2-(oxolan-3-yl)ethyl]pyridine-2,6-diamine
CID 114131324
2,5-difluoro-N-(oxolan-3-ylmethyl)aniline
CID 43192592
5-methoxy-3-N-[2-(oxolan-3-yl)ethyl]benzene-1,3-diamine
CID 114129611
3,5-difluoro-1-N-(3-fluoropropyl)benzene-1,2-diamine
CID 130503893
1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea
CID 125177285
1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine
CID 113325330
5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine
CID 114129613
2,6-difluoro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62823821
6-fluoro-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazol-2-amine
CID 114131519
1-N-[(1-ethylpiperidin-4-yl)methyl]-3,5-difluorobenzene-1,2-diamine
CID 115506828
6-amino-7-[2-(oxolan-3-yl)ethylamino]-3H-quinazolin-4-one
CID 136791661

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine (CID 114129599) is 3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine is Nc1c(F)cc(F)cc1NCCC1CCOC1.
What is the InChIKey of 3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is QJFIWPAKUULSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c13-9-5-10(14)12(15)11(6-9)16-3-1-8-2-4-17-7-8/h5-6,8,16H,1-4,7,15H2.
What are the key properties of 3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine?
3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine has a molecular weight of 242.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-N-[2-(oxolan-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 114129599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).