9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate

C25H20ClFN2O2 — CID 170460796

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate
SMILESNc1c(Cl)cc(F)cc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20ClFN2O2/c26-23-14-17(27)13-16(24(23)28)7-5-6-12-29-25(30)31-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-11,13-14,22H,6,12,15,28H2,(H,29,30)
InChIKeyUDXZHOLEAOPWHH-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.34
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate (PubChem CID 170460796) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate
PubChem CID170460796
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate
SMILESNc1c(Cl)cc(F)cc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20ClFN2O2/c26-23-14-17(27)13-16(24(23)28)7-5-6-12-29-25(30)31-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-11,13-14,22H,6,12,15,28H2,(H,29,30)
InChIKeyUDXZHOLEAOPWHH-UHFFFAOYSA-N
XLogP5.34
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.34
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297
9H-fluoren-9-ylmethyl N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460613
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
CID 170460746
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)but-3-ynyl]carbamate
CID 170460546
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375
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-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
CID 170461801
9H-fluoren-9-ylmethyl N-[4-(3-cyano-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460758
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate
CID 170460700

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate (CID 170460796) is 9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate is Nc1c(Cl)cc(F)cc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate?
The InChIKey is UDXZHOLEAOPWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c26-23-14-17(27)13-16(24(23)28)7-5-6-12-29-25(30)31-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-11,13-14,22H,6,12,15,28H2,(H,29,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate has a molecular weight of 434.90 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).