3,5-difluoro-4-(oxiran-2-yl)aniline

C8H7F2NO — CID 163884115

IUPAC3,5-difluoro-4-(oxiran-2-yl)aniline
SMILESNc1cc(F)c(C2CO2)c(F)c1
InChIInChI=1S/C8H7F2NO/c9-5-1-4(11)2-6(10)8(5)7-3-12-7/h1-2,7H,3,11H2
InChIKeyPVVLBDWEGPXCDN-UHFFFAOYSA-N
MW171.15 g/mol
LogP1.62
Rot. Bonds1

About 3,5-difluoro-4-(oxiran-2-yl)aniline

3,5-difluoro-4-(oxiran-2-yl)aniline (PubChem CID 163884115) has the molecular formula C8H7F2NO and a molecular weight of 171.15 g/mol. Its IUPAC name is 3,5-difluoro-4-(oxiran-2-yl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(oxiran-2-yl)aniline
PubChem CID163884115
Molecular FormulaC8H7F2NO
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name3,5-difluoro-4-(oxiran-2-yl)aniline
SMILESNc1cc(F)c(C2CO2)c(F)c1
InChIInChI=1S/C8H7F2NO/c9-5-1-4(11)2-6(10)8(5)7-3-12-7/h1-2,7H,3,11H2
InChIKeyPVVLBDWEGPXCDN-UHFFFAOYSA-N
XLogP1.62
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(oxiran-2-yl)aniline?
The IUPAC name of 3,5-difluoro-4-(oxiran-2-yl)aniline (CID 163884115) is 3,5-difluoro-4-(oxiran-2-yl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(oxiran-2-yl)aniline?
The canonical SMILES for 3,5-difluoro-4-(oxiran-2-yl)aniline is Nc1cc(F)c(C2CO2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(oxiran-2-yl)aniline?
The InChIKey is PVVLBDWEGPXCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO/c9-5-1-4(11)2-6(10)8(5)7-3-12-7/h1-2,7H,3,11H2.
What are the key properties of 3,5-difluoro-4-(oxiran-2-yl)aniline?
3,5-difluoro-4-(oxiran-2-yl)aniline has a molecular weight of 171.15 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(oxiran-2-yl)aniline is sourced from PubChem (CID 163884115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).