trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide

C18H21F4NO2 — CID 147437897

IUPACtrans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCC(C)(C[C@@]1(C(F)(F)F)CC[C@@H]1C(N)=O)c1cc(F)cc2c1OCC2
InChIInChI=1S/C18H21F4NO2/c1-16(2,13-8-11(19)7-10-4-6-25-14(10)13)9-17(18(20,21)22)5-3-12(17)15(23)24/h7-8,12H,3-6,9H2,1-2H3,(H2,23,24)/t12-,17+/m1/s1
InChIKeyDVQKBDUTWFFMDN-PXAZEXFGSA-N
MW359.36 g/mol
LogP3.87
Rot. Bonds4

About trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide

trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 147437897) has the molecular formula C18H21F4NO2 and a molecular weight of 359.36 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide
PubChem CID147437897
Molecular FormulaC18H21F4NO2
Molecular Weight359.36 g/mol
Exact Mass359.15
IUPAC Nametrans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCC(C)(C[C@@]1(C(F)(F)F)CC[C@@H]1C(N)=O)c1cc(F)cc2c1OCC2
InChIInChI=1S/C18H21F4NO2/c1-16(2,13-8-11(19)7-10-4-6-25-14(10)13)9-17(18(20,21)22)5-3-12(17)15(23)24/h7-8,12H,3-6,9H2,1-2H3,(H2,23,24)/t12-,17+/m1/s1
InChIKeyDVQKBDUTWFFMDN-PXAZEXFGSA-N
XLogP3.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide (CID 147437897) is trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide is CC(C)(C[C@@]1(C(F)(F)F)CC[C@@H]1C(N)=O)c1cc(F)cc2c1OCC2.
What is the InChIKey of trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide?
The InChIKey is DVQKBDUTWFFMDN-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H21F4NO2/c1-16(2,13-8-11(19)7-10-4-6-25-14(10)13)9-17(18(20,21)22)5-3-12(17)15(23)24/h7-8,12H,3-6,9H2,1-2H3,(H2,23,24)/t12-,17+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide?
trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 359.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 147437897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).