benzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate

C17H15F2NO3 — CID 58978109

IUPACbenzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate
SMILESO=C(Nc1cc(F)c(/C=C/CO)c(F)c1)OCc1ccccc1
InChIInChI=1S/C17H15F2NO3/c18-15-9-13(10-16(19)14(15)7-4-8-21)20-17(22)23-11-12-5-2-1-3-6-12/h1-7,9-10,21H,8,11H2,(H,20,22)/b7-4+
InChIKeyDTTPCGDIFIVPTF-QPJJXVBHSA-N
MW319.31 g/mol
LogP3.72
Rot. Bonds5

About benzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate

benzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate (PubChem CID 58978109) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is benzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate
PubChem CID58978109
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Namebenzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate
SMILESO=C(Nc1cc(F)c(/C=C/CO)c(F)c1)OCc1ccccc1
InChIInChI=1S/C17H15F2NO3/c18-15-9-13(10-16(19)14(15)7-4-8-21)20-17(22)23-11-12-5-2-1-3-6-12/h1-7,9-10,21H,8,11H2,(H,20,22)/b7-4+
InChIKeyDTTPCGDIFIVPTF-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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate?
The IUPAC name of benzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate (CID 58978109) is benzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate is O=C(Nc1cc(F)c(/C=C/CO)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate?
The InChIKey is DTTPCGDIFIVPTF-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H15F2NO3/c18-15-9-13(10-16(19)14(15)7-4-8-21)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-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate?
benzyl N-[3,5-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-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate is sourced from PubChem (CID 58978109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).