(2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine

C20H26F2N2O — CID 118429668

IUPAC(2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIInChI=1S/C20H26F2N2O/c1-13(2)11-20(4,23)12-25-18-6-5-15(10-17(18)19(21)22)16-7-8-24-14(3)9-16/h5-10,13,19H,11-12,23H2,1-4H3/t20-/m0/s1
InChIKeyLLASSJMOZUBNPF-FQEVSTJZSA-N
MW348.44 g/mol
LogP5.14
Rot. Bonds7

About (2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429668) has the molecular formula C20H26F2N2O and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID118429668
Molecular FormulaC20H26F2N2O
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIInChI=1S/C20H26F2N2O/c1-13(2)11-20(4,23)12-25-18-6-5-15(10-17(18)19(21)22)16-7-8-24-14(3)9-16/h5-10,13,19H,11-12,23H2,1-4H3/t20-/m0/s1
InChIKeyLLASSJMOZUBNPF-FQEVSTJZSA-N
XLogP5.14
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine (CID 118429668) is (2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine is Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1.
What is the InChIKey of (2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is LLASSJMOZUBNPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26F2N2O/c1-13(2)11-20(4,23)12-25-18-6-5-15(10-17(18)19(21)22)16-7-8-24-14(3)9-16/h5-10,13,19H,11-12,23H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 348.44 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(difluoromethyl)-4-(2-methyl-4-pyridinyl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).