tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate

C21H21F3N2O4 — CID 60557557

IUPACtert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)C1Cc2ccccc2O1
InChIInChI=1S/C21H21F3N2O4/c1-20(2,3)30-19(28)26-14-9-8-13(21(22,23)24)11-15(14)25-18(27)17-10-12-6-4-5-7-16(12)29-17/h4-9,11,17H,10H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyMPUMADOJGJTVKW-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.99
Rot. Bonds3

About tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 60557557) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
PubChem CID60557557
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Nametert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)C1Cc2ccccc2O1
InChIInChI=1S/C21H21F3N2O4/c1-20(2,3)30-19(28)26-14-9-8-13(21(22,23)24)11-15(14)25-18(27)17-10-12-6-4-5-7-16(12)29-17/h4-9,11,17H,10H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyMPUMADOJGJTVKW-UHFFFAOYSA-N
XLogP4.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 87046246
(2S)-N-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8872415
N-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 17392144
methyl 3-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-5-methyl-1H-pyrrole-2-carboxylate
CID 95979627
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-[2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 60557656
N-(2-amino-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 107697069
N-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089270
N-[3-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55793040
(2R)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9076169
(2S)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9076172
tert-butyl 4-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate
CID 94812936

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate (CID 60557557) is tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)C1Cc2ccccc2O1.
What is the InChIKey of tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MPUMADOJGJTVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-20(2,3)30-19(28)26-14-9-8-13(21(22,23)24)11-15(14)25-18(27)17-10-12-6-4-5-7-16(12)29-17/h4-9,11,17H,10H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 422.40 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 60557557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).