8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine

C20H16F7N3O — CID 174020795

IUPAC8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine
SMILESNC1=CCCCN(c2cncc(C(F)(F)F)c2)C(c2cc(F)cc(OC(F)(F)F)c2)=C1
InChIInChI=1S/C20H16F7N3O/c21-14-5-12(6-17(8-14)31-20(25,26)27)18-9-15(28)3-1-2-4-30(18)16-7-13(10-29-11-16)19(22,23)24/h3,5-11H,1-2,4,28H2
InChIKeyNRYPDZAIIBJQQS-UHFFFAOYSA-N
MW447.35 g/mol
LogP5.62
Rot. Bonds3

About 8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine

8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine (PubChem CID 174020795) has the molecular formula C20H16F7N3O and a molecular weight of 447.35 g/mol. Its IUPAC name is 8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine.

Molecular Properties

Compound Name8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine
PubChem CID174020795
Molecular FormulaC20H16F7N3O
Molecular Weight447.35 g/mol
Exact Mass447.12
IUPAC Name8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine
SMILESNC1=CCCCN(c2cncc(C(F)(F)F)c2)C(c2cc(F)cc(OC(F)(F)F)c2)=C1
InChIInChI=1S/C20H16F7N3O/c21-14-5-12(6-17(8-14)31-20(25,26)27)18-9-15(28)3-1-2-4-30(18)16-7-13(10-29-11-16)19(22,23)24/h3,5-11H,1-2,4,28H2
InChIKeyNRYPDZAIIBJQQS-UHFFFAOYSA-N
XLogP5.62
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-(trifluoromethoxy)pyridine
CID 91532712
1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
CID 175783048
(3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 170052516
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole
CID 162593606
3-chloro-2-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine
CID 142577160
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
CID 86574656
1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;dihydrochloride
CID 154825593
1-tert-butyl-4-[5-(trifluoromethyl)-3-pyridinyl]piperazine
CID 123756396
3-fluoro-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 133089266
N-[1-(5-fluoro-3-pyridinyl)-5-[3-fluoro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pyrazol-3-yl]formamide
CID 167158085
1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
CID 58277289
1-(trifluoromethoxy)-3,5-bis(trifluoromethyl)benzene
CID 18994644

Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine?
The IUPAC name of 8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine (CID 174020795) is 8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine.
What is the SMILES notation for 8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine?
The canonical SMILES for 8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine is NC1=CCCCN(c2cncc(C(F)(F)F)c2)C(c2cc(F)cc(OC(F)(F)F)c2)=C1.
What is the InChIKey of 8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine?
The InChIKey is NRYPDZAIIBJQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F7N3O/c21-14-5-12(6-17(8-14)31-20(25,26)27)18-9-15(28)3-1-2-4-30(18)16-7-13(10-29-11-16)19(22,23)24/h3,5-11H,1-2,4,28H2.
What are the key properties of 8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine?
8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine has a molecular weight of 447.35 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-azocin-6-amine is sourced from PubChem (CID 174020795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).