(2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one

C18H12ClF4N3O2 — CID 1481766

IUPAC(2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one
SMILESC[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)c1cnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClF4N3O2/c1-10(28-13-4-2-3-11(7-13)18(21,22)23)17(27)16-9-24-25-26(16)12-5-6-15(20)14(19)8-12/h2-10H,1H3/t10-/m0/s1
InChIKeyGBSUUIKQPFETFK-JTQLQIEISA-N
MW413.76 g/mol
LogP4.73
Rot. Bonds5

About (2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one

(2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one (PubChem CID 1481766) has the molecular formula C18H12ClF4N3O2 and a molecular weight of 413.76 g/mol. Its IUPAC name is (2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one
PubChem CID1481766
Molecular FormulaC18H12ClF4N3O2
Molecular Weight413.76 g/mol
Exact Mass413.06
IUPAC Name(2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one
SMILESC[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)c1cnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClF4N3O2/c1-10(28-13-4-2-3-11(7-13)18(21,22)23)17(27)16-9-24-25-26(16)12-5-6-15(20)14(19)8-12/h2-10H,1H3/t10-/m0/s1
InChIKeyGBSUUIKQPFETFK-JTQLQIEISA-N
XLogP4.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.76
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one?
The IUPAC name of (2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one (CID 1481766) is (2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one.
What is the SMILES notation for (2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one?
The canonical SMILES for (2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one is C[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)c1cnnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one?
The InChIKey is GBSUUIKQPFETFK-JTQLQIEISA-N. The full InChI is InChI=1S/C18H12ClF4N3O2/c1-10(28-13-4-2-3-11(7-13)18(21,22)23)17(27)16-9-24-25-26(16)12-5-6-15(20)14(19)8-12/h2-10H,1H3/t10-/m0/s1.
What are the key properties of (2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one?
(2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one has a molecular weight of 413.76 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(3-chloro-4-fluorophenyl)triazol-4-yl]-2-[3-(trifluoromethyl)phenoxy]propan-1-one is sourced from PubChem (CID 1481766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).