[(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine

C16H15F3N2O — CID 171496743

IUPAC[(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESNC[C@@H]1OCCc2c(-c3ccnc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C16H15F3N2O/c17-16(18,19)15-8-10(4-6-21-15)11-2-1-3-13-12(11)5-7-22-14(13)9-20/h1-4,6,8,14H,5,7,9,20H2/t14-/m0/s1
InChIKeyFYYYPQMIJLMVCL-AWEZNQCLSA-N
MW308.30 g/mol
LogP3.34
Rot. Bonds2

About [(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine

[(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine (PubChem CID 171496743) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is [(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine.

Molecular Properties

Compound Name[(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine
PubChem CID171496743
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name[(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESNC[C@@H]1OCCc2c(-c3ccnc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C16H15F3N2O/c17-16(18,19)15-8-10(4-6-21-15)11-2-1-3-13-12(11)5-7-22-14(13)9-20/h1-4,6,8,14H,5,7,9,20H2/t14-/m0/s1
InChIKeyFYYYPQMIJLMVCL-AWEZNQCLSA-N
XLogP3.34
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The IUPAC name of [(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine (CID 171496743) is [(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine.
What is the SMILES notation for [(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The canonical SMILES for [(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine is NC[C@@H]1OCCc2c(-c3ccnc(C(F)(F)F)c3)cccc21.
What is the InChIKey of [(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The InChIKey is FYYYPQMIJLMVCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15F3N2O/c17-16(18,19)15-8-10(4-6-21-15)11-2-1-3-13-12(11)5-7-22-14(13)9-20/h1-4,6,8,14H,5,7,9,20H2/t14-/m0/s1.
What are the key properties of [(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine?
[(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine has a molecular weight of 308.30 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine is sourced from PubChem (CID 171496743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).