(2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C20H22F4N2O3 — CID 176914325

IUPAC(2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccc3c(c2)OC(F)(F)O3)nc1C(F)F
InChIInChI=1S/C20H22F4N2O3/c1-11(2)9-19(3,25)10-27-15-7-5-13(26-17(15)18(21)22)12-4-6-14-16(8-12)29-20(23,24)28-14/h4-8,11,18H,9-10,25H2,1-3H3/t19-/m0/s1
InChIKeyNFXWQJAGRNMOKI-IBGZPJMESA-N
MW414.40 g/mol
LogP5.15
Rot. Bonds7

About (2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 176914325) has the molecular formula C20H22F4N2O3 and a molecular weight of 414.40 g/mol. Its IUPAC name is (2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID176914325
Molecular FormulaC20H22F4N2O3
Molecular Weight414.40 g/mol
Exact Mass414.16
IUPAC Name(2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccc3c(c2)OC(F)(F)O3)nc1C(F)F
InChIInChI=1S/C20H22F4N2O3/c1-11(2)9-19(3,25)10-27-15-7-5-13(26-17(15)18(21)22)12-4-6-14-16(8-12)29-20(23,24)28-14/h4-8,11,18H,9-10,25H2,1-3H3/t19-/m0/s1
InChIKeyNFXWQJAGRNMOKI-IBGZPJMESA-N
XLogP5.15
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 176914325) is (2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccc3c(c2)OC(F)(F)O3)nc1C(F)F.
What is the InChIKey of (2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is NFXWQJAGRNMOKI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22F4N2O3/c1-11(2)9-19(3,25)10-27-15-7-5-13(26-17(15)18(21)22)12-4-6-14-16(8-12)29-20(23,24)28-14/h4-8,11,18H,9-10,25H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 414.40 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 176914325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).