(2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one

C14H14F4N2O2 — CID 162389308

IUPAC(2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one
SMILESC[C@@H](C(=O)n1ccc2cc(OC(F)(F)F)c(F)cc21)N(C)C
InChIInChI=1S/C14H14F4N2O2/c1-8(19(2)3)13(21)20-5-4-9-6-12(22-14(16,17)18)10(15)7-11(9)20/h4-8H,1-3H3/t8-/m0/s1
InChIKeyAREVTWRPLDGLHA-QMMMGPOBSA-N
MW318.27 g/mol
LogP3.27
Rot. Bonds3

About (2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one

(2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one (PubChem CID 162389308) has the molecular formula C14H14F4N2O2 and a molecular weight of 318.27 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one
PubChem CID162389308
Molecular FormulaC14H14F4N2O2
Molecular Weight318.27 g/mol
Exact Mass318.10
IUPAC Name(2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one
SMILESC[C@@H](C(=O)n1ccc2cc(OC(F)(F)F)c(F)cc21)N(C)C
InChIInChI=1S/C14H14F4N2O2/c1-8(19(2)3)13(21)20-5-4-9-6-12(22-14(16,17)18)10(15)7-11(9)20/h4-8H,1-3H3/t8-/m0/s1
InChIKeyAREVTWRPLDGLHA-QMMMGPOBSA-N
XLogP3.27
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one (CID 162389308) is (2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one is C[C@@H](C(=O)n1ccc2cc(OC(F)(F)F)c(F)cc21)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one?
The InChIKey is AREVTWRPLDGLHA-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14F4N2O2/c1-8(19(2)3)13(21)20-5-4-9-6-12(22-14(16,17)18)10(15)7-11(9)20/h4-8H,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one?
(2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one has a molecular weight of 318.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-1-[6-fluoro-5-(trifluoromethoxy)indol-1-yl]propan-1-one is sourced from PubChem (CID 162389308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).