1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine

C19H17F8N3O — CID 89190966

IUPAC1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine
SMILESC=C(Nc1cc(C(F)(F)F)cc(OCC(F)(F)F)n1)N(C)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C19H17F8N3O/c1-11(30(3)14-6-4-12(5-7-14)17(2,20)21)28-15-8-13(19(25,26)27)9-16(29-15)31-10-18(22,23)24/h4-9H,1,10H2,2-3H3,(H,28,29)
InChIKeySVOWUTOKDKIIPV-UHFFFAOYSA-N
MW455.35 g/mol
LogP6.17
Rot. Bonds7

About 1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine

1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine (PubChem CID 89190966) has the molecular formula C19H17F8N3O and a molecular weight of 455.35 g/mol. Its IUPAC name is 1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine
PubChem CID89190966
Molecular FormulaC19H17F8N3O
Molecular Weight455.35 g/mol
Exact Mass455.12
IUPAC Name1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine
SMILESC=C(Nc1cc(C(F)(F)F)cc(OCC(F)(F)F)n1)N(C)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C19H17F8N3O/c1-11(30(3)14-6-4-12(5-7-14)17(2,20)21)28-15-8-13(19(25,26)27)9-16(29-15)31-10-18(22,23)24/h4-9H,1,10H2,2-3H3,(H,28,29)
InChIKeySVOWUTOKDKIIPV-UHFFFAOYSA-N
XLogP6.17
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine?
The IUPAC name of 1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine (CID 89190966) is 1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine?
The canonical SMILES for 1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine is C=C(Nc1cc(C(F)(F)F)cc(OCC(F)(F)F)n1)N(C)c1ccc(C(C)(F)F)cc1.
What is the InChIKey of 1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine?
The InChIKey is SVOWUTOKDKIIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F8N3O/c1-11(30(3)14-6-4-12(5-7-14)17(2,20)21)28-15-8-13(19(25,26)27)9-16(29-15)31-10-18(22,23)24/h4-9H,1,10H2,2-3H3,(H,28,29).
What are the key properties of 1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine?
1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine has a molecular weight of 455.35 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-(1,1-difluoroethyl)phenyl]-1-N'-methyl-1-N-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]ethene-1,1-diamine is sourced from PubChem (CID 89190966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).