3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline

C11H13F2NO2 — CID 11322155

IUPAC3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline
SMILESCOc1c(NC2(OC)CC2)ccc(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-15-10-8(4-3-7(12)9(10)13)14-11(16-2)5-6-11/h3-4,14H,5-6H2,1-2H3
InChIKeyGVNGUJGRDQPGCB-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.52
Rot. Bonds4

About 3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline

3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline (PubChem CID 11322155) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline.

Molecular Properties

Compound Name3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline
PubChem CID11322155
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline
SMILESCOc1c(NC2(OC)CC2)ccc(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-15-10-8(4-3-7(12)9(10)13)14-11(16-2)5-6-11/h3-4,14H,5-6H2,1-2H3
InChIKeyGVNGUJGRDQPGCB-UHFFFAOYSA-N
XLogP2.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline?
The IUPAC name of 3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline (CID 11322155) is 3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline.
What is the SMILES notation for 3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline?
The canonical SMILES for 3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline is COc1c(NC2(OC)CC2)ccc(F)c1F.
What is the InChIKey of 3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline?
The InChIKey is GVNGUJGRDQPGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-15-10-8(4-3-7(12)9(10)13)14-11(16-2)5-6-11/h3-4,14H,5-6H2,1-2H3.
What are the key properties of 3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline?
3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline has a molecular weight of 229.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-methoxy-N-(1-methoxycyclopropyl)aniline is sourced from PubChem (CID 11322155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).