tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate

C14H16F3NO3 — CID 171487791

IUPACtert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1COc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)21-12(19)18-10-7-20-11-6-8(14(15,16)17)4-5-9(10)11/h4-6,10H,7H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyFJUCHBCJXKNJAN-SNVBAGLBSA-N
MW303.28 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate

tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate (PubChem CID 171487791) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
PubChem CID171487791
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nametert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1COc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)21-12(19)18-10-7-20-11-6-8(14(15,16)17)4-5-9(10)11/h4-6,10H,7H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyFJUCHBCJXKNJAN-SNVBAGLBSA-N
XLogP3.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate with MolForge

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Related Compounds

N-[(2S,3R)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464532
N-[(2R,3S)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464597
N-(6-methyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464465
N-[(2S,3S)-2-ethyl-6-methyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464526
N-(2,6-dimethyl-2,3-dihydro-1-benzofuran-3-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464595
N-[(2R,3R)-6-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464596
ethyl N-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate
CID 11161472
tert-butyl ((S)-2-(2-((R)-1-aminoethyl)-4-fluorophenoxy)propyl)carbamate
CID 124187492
US12522602, Example 409
CID 156739579
US12522602, Example 404
CID 156739610
US12522602, Example 410
CID 156739617
US12522602, Example 405
CID 156739664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate (CID 171487791) is tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1COc2cc(C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The InChIKey is FJUCHBCJXKNJAN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(2,3)21-12(19)18-10-7-20-11-6-8(14(15,16)17)4-5-9(10)11/h4-6,10H,7H2,1-3H3,(H,18,19)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate has a molecular weight of 303.28 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate is sourced from PubChem (CID 171487791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).