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

C12H17FN2O — CID 60790063

IUPAC3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1cccc(F)c1N)C1CCCO1
InChIInChI=1S/C12H17FN2O/c1-8(11-6-3-7-16-11)15-10-5-2-4-9(13)12(10)14/h2,4-5,8,11,15H,3,6-7,14H2,1H3
InChIKeySKDRVOJCTMUPIX-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.39
Rot. Bonds3

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

3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 60790063) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
PubChem CID60790063
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1cccc(F)c1N)C1CCCO1
InChIInChI=1S/C12H17FN2O/c1-8(11-6-3-7-16-11)15-10-5-2-4-9(13)12(10)14/h2,4-5,8,11,15H,3,6-7,14H2,1H3
InChIKeySKDRVOJCTMUPIX-UHFFFAOYSA-N
XLogP2.39
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine (CID 60790063) is 3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine is CC(Nc1cccc(F)c1N)C1CCCO1.
What is the InChIKey of 3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is SKDRVOJCTMUPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-8(11-6-3-7-16-11)15-10-5-2-4-9(13)12(10)14/h2,4-5,8,11,15H,3,6-7,14H2,1H3.
What are the key properties of 3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 224.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 60790063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).