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

C19H21FN2O2 — CID 170494033

IUPACbenzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate
SMILESCc1cc(N)c(F)cc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H21FN2O2/c1-14-11-18(21)17(20)12-16(14)9-5-6-10-22-19(23)24-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13,21H2,1H3,(H,22,23)
InChIKeyUBQHRGLQBLZADV-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.05
Rot. Bonds6

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

benzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate (PubChem CID 170494033) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is benzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate
PubChem CID170494033
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Namebenzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate
SMILESCc1cc(N)c(F)cc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H21FN2O2/c1-14-11-18(21)17(20)12-16(14)9-5-6-10-22-19(23)24-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13,21H2,1H3,(H,22,23)
InChIKeyUBQHRGLQBLZADV-UHFFFAOYSA-N
XLogP4.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate (CID 170494033) is benzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate is Cc1cc(N)c(F)cc1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate?
The InChIKey is UBQHRGLQBLZADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-14-11-18(21)17(20)12-16(14)9-5-6-10-22-19(23)24-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13,21H2,1H3,(H,22,23).
What are the key properties of benzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate?
benzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate has a molecular weight of 328.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-amino-5-fluoro-2-methylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).