N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline

C18H16F3N3O2S — CID 54204383

IUPACN,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline
SMILESCN(C)c1ccccc1CSc1nc2cc3c(cc2[nH]1)OC(F)(F)C(F)O3
InChIInChI=1S/C18H16F3N3O2S/c1-24(2)13-6-4-3-5-10(13)9-27-17-22-11-7-14-15(8-12(11)23-17)26-18(20,21)16(19)25-14/h3-8,16H,9H2,1-2H3,(H,22,23)
InChIKeyPRMIENKZKXJRRO-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.58
Rot. Bonds4

About N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline

N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline (PubChem CID 54204383) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline
PubChem CID54204383
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC NameN,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline
SMILESCN(C)c1ccccc1CSc1nc2cc3c(cc2[nH]1)OC(F)(F)C(F)O3
InChIInChI=1S/C18H16F3N3O2S/c1-24(2)13-6-4-3-5-10(13)9-27-17-22-11-7-14-15(8-12(11)23-17)26-18(20,21)16(19)25-14/h3-8,16H,9H2,1-2H3,(H,22,23)
InChIKeyPRMIENKZKXJRRO-UHFFFAOYSA-N
XLogP4.58
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline?
The IUPAC name of N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline (CID 54204383) is N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline is CN(C)c1ccccc1CSc1nc2cc3c(cc2[nH]1)OC(F)(F)C(F)O3.
What is the InChIKey of N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline?
The InChIKey is PRMIENKZKXJRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-24(2)13-6-4-3-5-10(13)9-27-17-22-11-7-14-15(8-12(11)23-17)26-18(20,21)16(19)25-14/h3-8,16H,9H2,1-2H3,(H,22,23).
What are the key properties of N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline?
N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline has a molecular weight of 395.41 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 54204383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).