(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine

C10H12F2N2O2 — CID 171207838

IUPAC(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine
SMILESNCC[C@@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C10H12F2N2O2/c11-10(12)15-8-3-1-2-6(9(8)16-10)7(14)4-5-13/h1-3,7H,4-5,13-14H2/t7-/m1/s1
InChIKeyOEWMDHAMWLBVFC-SSDOTTSWSA-N
MW230.21 g/mol
LogP1.36
Rot. Bonds3

About (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine

(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine (PubChem CID 171207838) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine.

Molecular Properties

Compound Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine
PubChem CID171207838
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine
SMILESNCC[C@@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C10H12F2N2O2/c11-10(12)15-8-3-1-2-6(9(8)16-10)7(14)4-5-13/h1-3,7H,4-5,13-14H2/t7-/m1/s1
InChIKeyOEWMDHAMWLBVFC-SSDOTTSWSA-N
XLogP1.36
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine?
The IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine (CID 171207838) is (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine.
What is the SMILES notation for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine?
The canonical SMILES for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine is NCC[C@@H](N)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine?
The InChIKey is OEWMDHAMWLBVFC-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c11-10(12)15-8-3-1-2-6(9(8)16-10)7(14)4-5-13/h1-3,7H,4-5,13-14H2/t7-/m1/s1.
What are the key properties of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine?
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine has a molecular weight of 230.21 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine is sourced from PubChem (CID 171207838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).