benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate

C24H20F3NO3 — CID 86599100

IUPACbenzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
SMILESO=C(NCC1Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2O1)OCc1ccccc1
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)19-11-9-17(10-12-19)21-8-4-7-18-13-20(31-22(18)21)14-28-23(29)30-15-16-5-2-1-3-6-16/h1-12,20H,13-15H2,(H,28,29)
InChIKeyIDFBOYGWHOISOJ-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.60
Rot. Bonds5

About benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate

benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 86599100) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
PubChem CID86599100
Molecular FormulaC24H20F3NO3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Namebenzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
SMILESO=C(NCC1Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2O1)OCc1ccccc1
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)19-11-9-17(10-12-19)21-8-4-7-18-13-20(31-22(18)21)14-28-23(29)30-15-16-5-2-1-3-6-16/h1-12,20H,13-15H2,(H,28,29)
InChIKeyIDFBOYGWHOISOJ-UHFFFAOYSA-N
XLogP5.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate with MolForge

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Related Compounds

benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599163
benzyl N-(2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-2-ylmethyl)carbamate
CID 86598544
benzyl N-[(4-phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 86601824
benzyl N-[[5-chloro-7-(2,6-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599255
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid
CID 67185122
3-methoxy-N-[[(2S)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 26399670
4-methyl-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-oxazole-5-carboxamide
CID 45230085
benzyl N-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]carbamate
CID 156694299
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
(7-benzyl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamic acid
CID 68963532
4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylbenzamide
CID 56702059
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate (CID 86599100) is benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate is O=C(NCC1Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2O1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is IDFBOYGWHOISOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3/c25-24(26,27)19-11-9-17(10-12-19)21-8-4-7-18-13-20(31-22(18)21)14-28-23(29)30-15-16-5-2-1-3-6-16/h1-12,20H,13-15H2,(H,28,29).
What are the key properties of benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate?
benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 427.42 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 86599100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).