2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine

C12H16F2N2O2 — CID 176893099

IUPAC2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine
SMILESNc1ccccc1N[C@@H]1COC[C@@H]1OCC(F)F
InChIInChI=1S/C12H16F2N2O2/c13-12(14)7-18-11-6-17-5-10(11)16-9-4-2-1-3-8(9)15/h1-4,10-12,16H,5-7,15H2/t10-,11+/m1/s1
InChIKeyGHKDPEKQGYLCIS-MNOVXSKESA-N
MW258.27 g/mol
LogP1.73
Rot. Bonds5

About 2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine

2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine (PubChem CID 176893099) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine
PubChem CID176893099
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine
SMILESNc1ccccc1N[C@@H]1COC[C@@H]1OCC(F)F
InChIInChI=1S/C12H16F2N2O2/c13-12(14)7-18-11-6-17-5-10(11)16-9-4-2-1-3-8(9)15/h1-4,10-12,16H,5-7,15H2/t10-,11+/m1/s1
InChIKeyGHKDPEKQGYLCIS-MNOVXSKESA-N
XLogP1.73
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine?
The IUPAC name of 2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine (CID 176893099) is 2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine is Nc1ccccc1N[C@@H]1COC[C@@H]1OCC(F)F.
What is the InChIKey of 2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine?
The InChIKey is GHKDPEKQGYLCIS-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16F2N2O2/c13-12(14)7-18-11-6-17-5-10(11)16-9-4-2-1-3-8(9)15/h1-4,10-12,16H,5-7,15H2/t10-,11+/m1/s1.
What are the key properties of 2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine?
2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine has a molecular weight of 258.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3R,4R)-4-(2,2-difluoroethoxy)oxolan-3-yl]benzene-1,2-diamine is sourced from PubChem (CID 176893099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).