[(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine

C16H14Cl2FNO — CID 59701539

IUPAC[(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine
SMILESNC[C@@H]1CCc2cc(F)cc(-c3ccc(Cl)cc3Cl)c2O1
InChIInChI=1S/C16H14Cl2FNO/c17-10-2-4-13(15(18)6-10)14-7-11(19)5-9-1-3-12(8-20)21-16(9)14/h2,4-7,12H,1,3,8,20H2/t12-/m0/s1
InChIKeyOWALAERXFJUVCP-LBPRGKRZSA-N
MW326.20 g/mol
LogP4.45
Rot. Bonds2

About [(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine

[(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine (PubChem CID 59701539) has the molecular formula C16H14Cl2FNO and a molecular weight of 326.20 g/mol. Its IUPAC name is [(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine
PubChem CID59701539
Molecular FormulaC16H14Cl2FNO
Molecular Weight326.20 g/mol
Exact Mass325.04
IUPAC Name[(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine
SMILESNC[C@@H]1CCc2cc(F)cc(-c3ccc(Cl)cc3Cl)c2O1
InChIInChI=1S/C16H14Cl2FNO/c17-10-2-4-13(15(18)6-10)14-7-11(19)5-9-1-3-12(8-20)21-16(9)14/h2,4-7,12H,1,3,8,20H2/t12-/m0/s1
InChIKeyOWALAERXFJUVCP-LBPRGKRZSA-N
XLogP4.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine
CID 16226461
[7-(2,4-Dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11404165
(+/-)-{[7-(2,6-Dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}methylamine
CID 15941779
[7-(2,3-Dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11151088
(+/-)-N-{[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}propan-1-amine
CID 11268230
(+/-)-1-[7-(2-Chlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11288935
[7-(2,5-Dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11370363
[5-Chloro-7-(3-chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11370364
[7-(4-Chlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11414757
[7-(2,6-Dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11426940
(+/-)-N-{[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}ethanamine
CID 11450650
[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11948290

Frequently Asked Questions

What is the IUPAC name of [(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine?
The IUPAC name of [(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine (CID 59701539) is [(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine.
What is the SMILES notation for [(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine?
The canonical SMILES for [(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine is NC[C@@H]1CCc2cc(F)cc(-c3ccc(Cl)cc3Cl)c2O1.
What is the InChIKey of [(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine?
The InChIKey is OWALAERXFJUVCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14Cl2FNO/c17-10-2-4-13(15(18)6-10)14-7-11(19)5-9-1-3-12(8-20)21-16(9)14/h2,4-7,12H,1,3,8,20H2/t12-/m0/s1.
What are the key properties of [(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine?
[(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine has a molecular weight of 326.20 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-(2,4-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine is sourced from PubChem (CID 59701539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).