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

C11H14F2N2O2 — CID 171207840

IUPAC(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine
SMILESNCCC[C@@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C11H14F2N2O2/c12-11(13)16-9-5-1-3-7(10(9)17-11)8(15)4-2-6-14/h1,3,5,8H,2,4,6,14-15H2/t8-/m1/s1
InChIKeyQCHVPWYGKYJJFI-MRVPVSSYSA-N
MW244.24 g/mol
LogP1.75
Rot. Bonds4

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

(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine (PubChem CID 171207840) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine.

Molecular Properties

Compound Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine
PubChem CID171207840
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine
SMILESNCCC[C@@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C11H14F2N2O2/c12-11(13)16-9-5-1-3-7(10(9)17-11)8(15)4-2-6-14/h1,3,5,8H,2,4,6,14-15H2/t8-/m1/s1
InChIKeyQCHVPWYGKYJJFI-MRVPVSSYSA-N
XLogP1.75
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine
CID 171207838
(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride
CID 171227428
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine
CID 171207870
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine
CID 171207850
(3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride
CID 171260494
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride
CID 171207846
methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride
CID 171249009
(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride
CID 162344369
(1R,2S)-2-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 96804211
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride
CID 171215670
(1R)-1-(2,3-difluorophenyl)butane-1,4-diamine
CID 171204126
(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methylethanamine
CID 91980144

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine?
The IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine (CID 171207840) is (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine.
What is the SMILES notation for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine?
The canonical SMILES for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine is NCCC[C@@H](N)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine?
The InChIKey is QCHVPWYGKYJJFI-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14F2N2O2/c12-11(13)16-9-5-1-3-7(10(9)17-11)8(15)4-2-6-14/h1,3,5,8H,2,4,6,14-15H2/t8-/m1/s1.
What are the key properties of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine?
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine has a molecular weight of 244.24 g/mol, XLogP of 1.75, 4 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)butane-1,4-diamine is sourced from PubChem (CID 171207840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).