9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate

C25H20FN3O4 — CID 170461351

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate
SMILESNc1c(F)cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C25H20FN3O4/c26-22-13-16(14-23(24(22)27)29(31)32)7-5-6-12-28-25(30)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,13-14,21H,6,12,15,27H2,(H,28,30)
InChIKeyJNGOELIGKYOQLE-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.60
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 170461351) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate
PubChem CID170461351
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate
SMILESNc1c(F)cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C25H20FN3O4/c26-22-13-16(14-23(24(22)27)29(31)32)7-5-6-12-28-25(30)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,13-14,21H,6,12,15,27H2,(H,28,30)
InChIKeyJNGOELIGKYOQLE-UHFFFAOYSA-N
XLogP4.60
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.60
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-fluoro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170461174
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461430
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-ynyl]carbamate
CID 170461364
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
CID 170461639
9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461414
9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461204
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460324
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
9H-fluoren-9-ylmethyl N-[4-(3-cyano-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460758
methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate
CID 170461687
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
9H-fluoren-9-ylmethyl N-[4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynyl]carbamate
CID 170460576

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate (CID 170461351) is 9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate is Nc1c(F)cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate?
The InChIKey is JNGOELIGKYOQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c26-22-13-16(14-23(24(22)27)29(31)32)7-5-6-12-28-25(30)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,13-14,21H,6,12,15,27H2,(H,28,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 445.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).