9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate

C26H20F3NO3 — CID 170461315

IUPAC9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc(O)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20F3NO3/c27-26(28,29)18-13-17(14-19(31)15-18)7-5-6-12-30-25(32)33-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-11,13-15,24,31H,6,12,16H2,(H,30,32)
InChIKeyYWKRPPSIVMXSDC-UHFFFAOYSA-N
MW451.44 g/mol
LogP5.69
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (PubChem CID 170461315) has the molecular formula C26H20F3NO3 and a molecular weight of 451.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
PubChem CID170461315
Molecular FormulaC26H20F3NO3
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc(O)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20F3NO3/c27-26(28,29)18-13-17(14-19(31)15-18)7-5-6-12-30-25(32)33-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-11,13-15,24,31H,6,12,16H2,(H,30,32)
InChIKeyYWKRPPSIVMXSDC-UHFFFAOYSA-N
XLogP5.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 55.69
H-Bond Donors ≤ 52
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-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461722
9H-fluoren-9-ylmethyl N-[4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461600
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460324
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid
CID 170461667
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid
CID 170461671
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
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
CID 170461578

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (CID 170461315) is 9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1cc(O)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The InChIKey is YWKRPPSIVMXSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO3/c27-26(28,29)18-13-17(14-19(31)15-18)7-5-6-12-30-25(32)33-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-11,13-15,24,31H,6,12,16H2,(H,30,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate has a molecular weight of 451.44 g/mol, XLogP of 5.69, 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-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170461315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).