benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate

C17H15F2NO3 — CID 173167784

IUPACbenzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate
SMILESO=C(OCc1ccccc1)N(F)c1ccc(C=CCO)cc1F
InChIInChI=1S/C17H15F2NO3/c18-15-11-13(7-4-10-21)8-9-16(15)20(19)17(22)23-12-14-5-2-1-3-6-14/h1-9,11,21H,10,12H2
InChIKeyBQEKJQWCWYCSQV-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.86
Rot. Bonds5

About benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate

benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate (PubChem CID 173167784) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate
PubChem CID173167784
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Namebenzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate
SMILESO=C(OCc1ccccc1)N(F)c1ccc(C=CCO)cc1F
InChIInChI=1S/C17H15F2NO3/c18-15-11-13(7-4-10-21)8-9-16(15)20(19)17(22)23-12-14-5-2-1-3-6-14/h1-9,11,21H,10,12H2
InChIKeyBQEKJQWCWYCSQV-UHFFFAOYSA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate
CID 69422302
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
3-(4-amino-3-fluorophenyl)prop-2-en-1-ol
CID 169453039
2-[2-fluoro-5-(3-hydroxyprop-1-enyl)phenyl]acetic acid
CID 169453752
2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472166
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106
3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol
CID 169454327
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide
CID 78906732
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate?
The IUPAC name of benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate (CID 173167784) is benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate.
What is the SMILES notation for benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate?
The canonical SMILES for benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate is O=C(OCc1ccccc1)N(F)c1ccc(C=CCO)cc1F.
What is the InChIKey of benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate?
The InChIKey is BQEKJQWCWYCSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3/c18-15-11-13(7-4-10-21)8-9-16(15)20(19)17(22)23-12-14-5-2-1-3-6-14/h1-9,11,21H,10,12H2.
What are the key properties of benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate?
benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate has a molecular weight of 319.31 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-fluoro-N-[2-fluoro-4-(3-hydroxyprop-1-enyl)phenyl]carbamate is sourced from PubChem (CID 173167784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).