3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline

C16H19F3N2O3S — CID 101379265

IUPAC3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline
SMILESCOc1cc(N(C)C)ccc1C1C=CN(S(=O)(=O)C(F)(F)F)C(C)=C1
InChIInChI=1S/C16H19F3N2O3S/c1-11-9-12(7-8-21(11)25(22,23)16(17,18)19)14-6-5-13(20(2)3)10-15(14)24-4/h5-10,12H,1-4H3
InChIKeyUDZUKCAHIABZHN-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.43
Rot. Bonds4

About 3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline

3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline (PubChem CID 101379265) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline.

Molecular Properties

Compound Name3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline
PubChem CID101379265
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline
SMILESCOc1cc(N(C)C)ccc1C1C=CN(S(=O)(=O)C(F)(F)F)C(C)=C1
InChIInChI=1S/C16H19F3N2O3S/c1-11-9-12(7-8-21(11)25(22,23)16(17,18)19)14-6-5-13(20(2)3)10-15(14)24-4/h5-10,12H,1-4H3
InChIKeyUDZUKCAHIABZHN-UHFFFAOYSA-N
XLogP3.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline?
The IUPAC name of 3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline (CID 101379265) is 3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline.
What is the SMILES notation for 3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline?
The canonical SMILES for 3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline is COc1cc(N(C)C)ccc1C1C=CN(S(=O)(=O)C(F)(F)F)C(C)=C1.
What is the InChIKey of 3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline?
The InChIKey is UDZUKCAHIABZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c1-11-9-12(7-8-21(11)25(22,23)16(17,18)19)14-6-5-13(20(2)3)10-15(14)24-4/h5-10,12H,1-4H3.
What are the key properties of 3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline?
3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline has a molecular weight of 376.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,N-dimethyl-4-[2-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]aniline is sourced from PubChem (CID 101379265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).