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

C18H18FN3O4 — CID 170494640

IUPACbenzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
SMILESNc1cc(F)c(C=CCCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN3O4/c19-15-11-16(20)17(22(24)25)10-14(15)8-4-5-9-21-18(23)26-12-13-6-2-1-3-7-13/h1-4,6-8,10-11H,5,9,12,20H2,(H,21,23)
InChIKeyKKOMJRWOYQOVDD-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.65
Rot. Bonds7

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

benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170494640) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
PubChem CID170494640
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Namebenzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
SMILESNc1cc(F)c(C=CCCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN3O4/c19-15-11-16(20)17(22(24)25)10-14(15)8-4-5-9-21-18(23)26-12-13-6-2-1-3-7-13/h1-4,6-8,10-11H,5,9,12,20H2,(H,21,23)
InChIKeyKKOMJRWOYQOVDD-UHFFFAOYSA-N
XLogP3.65
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate
CID 170494685
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494653
benzyl N-[4-(4-methyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494494
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494973
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099
benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
CID 170494454
benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170494025
benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169472277

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate (CID 170494640) is benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate is Nc1cc(F)c(C=CCCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is KKOMJRWOYQOVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c19-15-11-16(20)17(22(24)25)10-14(15)8-4-5-9-21-18(23)26-12-13-6-2-1-3-7-13/h1-4,6-8,10-11H,5,9,12,20H2,(H,21,23).
What are the key properties of benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate?
benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 359.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).