[(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine

C15H12F4N2O — CID 95208010

IUPAC[(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESNC[C@@H]1Cc2c(F)ccc(-c3ccc(C(F)(F)F)nc3)c2O1
InChIInChI=1S/C15H12F4N2O/c16-12-3-2-10(14-11(12)5-9(6-20)22-14)8-1-4-13(21-7-8)15(17,18)19/h1-4,7,9H,5-6,20H2/t9-/m0/s1
InChIKeyYPMBKLVUUKHUIB-VIFPVBQESA-N
MW312.27 g/mol
LogP3.17
Rot. Bonds2

About [(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine

[(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 95208010) has the molecular formula C15H12F4N2O and a molecular weight of 312.27 g/mol. Its IUPAC name is [(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID95208010
Molecular FormulaC15H12F4N2O
Molecular Weight312.27 g/mol
Exact Mass312.09
IUPAC Name[(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESNC[C@@H]1Cc2c(F)ccc(-c3ccc(C(F)(F)F)nc3)c2O1
InChIInChI=1S/C15H12F4N2O/c16-12-3-2-10(14-11(12)5-9(6-20)22-14)8-1-4-13(21-7-8)15(17,18)19/h1-4,7,9H,5-6,20H2/t9-/m0/s1
InChIKeyYPMBKLVUUKHUIB-VIFPVBQESA-N
XLogP3.17
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-4-fluoro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 125172610
5-[(2R)-2-(aminomethyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
CID 125167822
5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyridine
CID 144704292
2-[6-(trifluoromethyl)-3-pyridinyl]phenol
CID 142726481
[4,5-difluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11964410
2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-5-fluoro-N-methylpyrimidin-4-amine
CID 56702922
[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanamine
CID 118008047
5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-2-(trifluoromethyl)pyridine
CID 19765365
[7-[3-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 69206408
5-[10-(6-fluoropyren-1-yl)anthracen-9-yl]-2-(trifluoromethyl)pyridine
CID 167155028
[(2S)-7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 95229130
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 45181356

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 95208010) is [(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine is NC[C@@H]1Cc2c(F)ccc(-c3ccc(C(F)(F)F)nc3)c2O1.
What is the InChIKey of [(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is YPMBKLVUUKHUIB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12F4N2O/c16-12-3-2-10(14-11(12)5-9(6-20)22-14)8-1-4-13(21-7-8)15(17,18)19/h1-4,7,9H,5-6,20H2/t9-/m0/s1.
What are the key properties of [(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 312.27 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-fluoro-7-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 95208010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).