benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate

C17H15F2NO3 — CID 69422302

IUPACbenzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate
SMILESO=C(Nc1c(F)cc(/C=C/CO)cc1F)OCc1ccccc1
InChIInChI=1S/C17H15F2NO3/c18-14-9-13(7-4-8-21)10-15(19)16(14)20-17(22)23-11-12-5-2-1-3-6-12/h1-7,9-10,21H,8,11H2,(H,20,22)/b7-4+
InChIKeyKGZRVMURNUEZHZ-QPJJXVBHSA-N
MW319.31 g/mol
LogP3.72
Rot. Bonds5

About benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate

benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate (PubChem CID 69422302) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate
PubChem CID69422302
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Namebenzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate
SMILESO=C(Nc1c(F)cc(/C=C/CO)cc1F)OCc1ccccc1
InChIInChI=1S/C17H15F2NO3/c18-14-9-13(7-4-8-21)10-15(19)16(14)20-17(22)23-11-12-5-2-1-3-6-12/h1-7,9-10,21H,8,11H2,(H,20,22)/b7-4+
InChIKeyKGZRVMURNUEZHZ-QPJJXVBHSA-N
XLogP3.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472166
benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate
CID 173167784
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[5-bromo-4-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate
CID 89482923
benzyl N-(2-fluoro-6-phenylmethoxyphenyl)carbamate
CID 22078398
benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate
CID 56648488
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471497
[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 44717603
benzyl N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106
benzyl N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472117
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate?
The IUPAC name of benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate (CID 69422302) is benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate is O=C(Nc1c(F)cc(/C=C/CO)cc1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate?
The InChIKey is KGZRVMURNUEZHZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H15F2NO3/c18-14-9-13(7-4-8-21)10-15(19)16(14)20-17(22)23-11-12-5-2-1-3-6-12/h1-7,9-10,21H,8,11H2,(H,20,22)/b7-4+.
What are the key properties of benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate?
benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate has a molecular weight of 319.31 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate is sourced from PubChem (CID 69422302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).