benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate

C18H18FNO3 — CID 169471475

IUPACbenzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(F)cc1CO)OCc1ccccc1
InChIInChI=1S/C18H18FNO3/c19-17-9-8-15(16(11-17)12-21)7-4-10-20-18(22)23-13-14-5-2-1-3-6-14/h1-9,11,21H,10,12-13H2,(H,20,22)
InChIKeyZKPCDDGVEPCNSZ-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.26
Rot. Bonds6

About benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate

benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 169471475) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
PubChem CID169471475
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Namebenzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(F)cc1CO)OCc1ccccc1
InChIInChI=1S/C18H18FNO3/c19-17-9-8-15(16(11-17)12-21)7-4-10-20-18(22)23-13-14-5-2-1-3-6-14/h1-9,11,21H,10,12-13H2,(H,20,22)
InChIKeyZKPCDDGVEPCNSZ-UHFFFAOYSA-N
XLogP3.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
benzyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471204
benzyl N-[3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471497
benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472031
benzyl N-[3-(4-fluoronaphthalen-1-yl)prop-2-enyl]carbamate
CID 169472312
2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid
CID 169472126
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472663
benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
benzyl N-[3-[2-(2-aminoethyl)phenyl]prop-2-enyl]carbamate
CID 169471644
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate (CID 169471475) is benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate is O=C(NCC=Cc1ccc(F)cc1CO)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is ZKPCDDGVEPCNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c19-17-9-8-15(16(11-17)12-21)7-4-10-20-18(22)23-13-14-5-2-1-3-6-14/h1-9,11,21H,10,12-13H2,(H,20,22).
What are the key properties of benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate?
benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 315.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169471475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).