benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate

C18H19FN2O2 — CID 169471602

IUPACbenzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate
SMILESCc1cc(N)c(F)cc1C=CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H19FN2O2/c1-13-10-17(20)16(19)11-15(13)8-5-9-21-18(22)23-12-14-6-3-2-4-7-14/h2-8,10-11H,9,12,20H2,1H3,(H,21,22)
InChIKeyFPWZDPPYTDTPMZ-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.66
Rot. Bonds5

About benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate

benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate (PubChem CID 169471602) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate
PubChem CID169471602
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Namebenzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate
SMILESCc1cc(N)c(F)cc1C=CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H19FN2O2/c1-13-10-17(20)16(19)11-15(13)8-5-9-21-18(22)23-12-14-6-3-2-4-7-14/h2-8,10-11H,9,12,20H2,1H3,(H,21,22)
InChIKeyFPWZDPPYTDTPMZ-UHFFFAOYSA-N
XLogP3.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate (CID 169471602) is benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate is Cc1cc(N)c(F)cc1C=CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate?
The InChIKey is FPWZDPPYTDTPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-13-10-17(20)16(19)11-15(13)8-5-9-21-18(22)23-12-14-6-3-2-4-7-14/h2-8,10-11H,9,12,20H2,1H3,(H,21,22).
What are the key properties of benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate?
benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate has a molecular weight of 314.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169471602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).