9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate

C27H21FN2O2 — CID 170461140

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate
SMILESN#CCc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C27H21FN2O2/c28-26-17-19(12-13-20(26)14-15-29)7-5-6-16-30-27(31)32-18-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-4,8-13,17,25H,6,14,16,18H2,(H,30,31)
InChIKeyGKCRLTNPNLEJSV-UHFFFAOYSA-N
MW424.48 g/mol
LogP5.17
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate (PubChem CID 170461140) has the molecular formula C27H21FN2O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate
PubChem CID170461140
Molecular FormulaC27H21FN2O2
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate
SMILESN#CCc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C27H21FN2O2/c28-26-17-19(12-13-20(26)14-15-29)7-5-6-16-30-27(31)32-18-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-4,8-13,17,25H,6,14,16,18H2,(H,30,31)
InChIKeyGKCRLTNPNLEJSV-UHFFFAOYSA-N
XLogP5.17
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynyl]carbamate
CID 170460576
2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid
CID 170461264
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(3-cyano-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460758
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170461174
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460584
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-fluoro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460473
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate (CID 170461140) is 9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate is N#CCc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate?
The InChIKey is GKCRLTNPNLEJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O2/c28-26-17-19(12-13-20(26)14-15-29)7-5-6-16-30-27(31)32-18-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-4,8-13,17,25H,6,14,16,18H2,(H,30,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate has a molecular weight of 424.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170461140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).