benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate

C16H13F2NO3 — CID 172615311

IUPACbenzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate
SMILESO=C(NC1COc2cc(F)cc(F)c21)OCc1ccccc1
InChIInChI=1S/C16H13F2NO3/c17-11-6-12(18)15-13(9-21-14(15)7-11)19-16(20)22-8-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,19,20)
InChIKeyLLVCIAIJVQEBEN-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.32
Rot. Bonds3

About benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate

benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate (PubChem CID 172615311) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate
PubChem CID172615311
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Namebenzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate
SMILESO=C(NC1COc2cc(F)cc(F)c21)OCc1ccccc1
InChIInChI=1S/C16H13F2NO3/c17-11-6-12(18)15-13(9-21-14(15)7-11)19-16(20)22-8-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,19,20)
InChIKeyLLVCIAIJVQEBEN-UHFFFAOYSA-N
XLogP3.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
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benzyl N-cyclopent-3-en-1-ylcarbamate
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benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[3-[(3-fluorophenyl)methylamino]cyclobutyl]carbamate
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CID 66730699
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CID 177035256

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate?
The IUPAC name of benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate (CID 172615311) is benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate.
What is the SMILES notation for benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate?
The canonical SMILES for benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate is O=C(NC1COc2cc(F)cc(F)c21)OCc1ccccc1.
What is the InChIKey of benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate?
The InChIKey is LLVCIAIJVQEBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-11-6-12(18)15-13(9-21-14(15)7-11)19-16(20)22-8-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,19,20).
What are the key properties of benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate?
benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate has a molecular weight of 305.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate is sourced from PubChem (CID 172615311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).