1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine

C13H19FN2O — CID 61433625

IUPAC1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
SMILESCCN(CC1CCCO1)c1ccc(F)cc1N
InChIInChI=1S/C13H19FN2O/c1-2-16(9-11-4-3-7-17-11)13-6-5-10(14)8-12(13)15/h5-6,8,11H,2-4,7,9,15H2,1H3
InChIKeyJJUNOGARUGMKPU-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.41
Rot. Bonds4

About 1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine

1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine (PubChem CID 61433625) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
PubChem CID61433625
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
SMILESCCN(CC1CCCO1)c1ccc(F)cc1N
InChIInChI=1S/C13H19FN2O/c1-2-16(9-11-4-3-7-17-11)13-6-5-10(14)8-12(13)15/h5-6,8,11H,2-4,7,9,15H2,1H3
InChIKeyJJUNOGARUGMKPU-UHFFFAOYSA-N
XLogP2.41
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine (CID 61433625) is 1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine is CCN(CC1CCCO1)c1ccc(F)cc1N.
What is the InChIKey of 1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is JJUNOGARUGMKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-2-16(9-11-4-3-7-17-11)13-6-5-10(14)8-12(13)15/h5-6,8,11H,2-4,7,9,15H2,1H3.
What are the key properties of 1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine?
1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 238.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-4-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 61433625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).