N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

C16H15F3N2O2 — CID 133385479

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(NCc2cccc3c2OCCCO3)nc1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)12-5-6-14(21-10-12)20-9-11-3-1-4-13-15(11)23-8-2-7-22-13/h1,3-6,10H,2,7-9H2,(H,20,21)
InChIKeyISQKMEUCDVIGQH-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.87
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 133385479) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
PubChem CID133385479
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(NCc2cccc3c2OCCCO3)nc1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)12-5-6-14(21-10-12)20-9-11-3-1-4-13-15(11)23-8-2-7-22-13/h1,3-6,10H,2,7-9H2,(H,20,21)
InChIKeyISQKMEUCDVIGQH-UHFFFAOYSA-N
XLogP3.87
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 133385590
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine
CID 133385570
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide
CID 133385493
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210790
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133385618
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine
CID 133385646
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5,6,7,8-tetrahydroquinoxalin-2-amine
CID 154758241
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine
CID 107234461
N-(1,3-benzodioxol-4-ylmethyl)-5-phenylpyridin-2-amine
CID 112844052
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid
CID 122054456
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-6-fluoropyridin-3-amine
CID 103825808

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine (CID 133385479) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(NCc2cccc3c2OCCCO3)nc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ISQKMEUCDVIGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c17-16(18,19)12-5-6-14(21-10-12)20-9-11-3-1-4-13-15(11)23-8-2-7-22-13/h1,3-6,10H,2,7-9H2,(H,20,21).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 324.30 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 133385479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).