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

C26H21F2NO2 — CID 170460570

IUPAC9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc(C(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21F2NO2/c27-25(28)19-10-7-9-18(16-19)8-5-6-15-29-26(30)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-4,7,9-14,16,24-25H,6,15,17H2,(H,29,30)
InChIKeyRRLSKVWMSJCWFG-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.90
Rot. Bonds5

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

9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate (PubChem CID 170460570) has the molecular formula C26H21F2NO2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate
PubChem CID170460570
Molecular FormulaC26H21F2NO2
Molecular Weight417.46 g/mol
Exact Mass417.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc(C(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21F2NO2/c27-25(28)19-10-7-9-18(16-19)8-5-6-15-29-26(30)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-4,7,9-14,16,24-25H,6,15,17H2,(H,29,30)
InChIKeyRRLSKVWMSJCWFG-UHFFFAOYSA-N
XLogP5.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285
9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461580
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate
CID 170461542
9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate
CID 170460865
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170461531
9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461722
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid
CID 170461264

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate (CID 170460570) is 9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1cccc(C(F)F)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate?
The InChIKey is RRLSKVWMSJCWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO2/c27-25(28)19-10-7-9-18(16-19)8-5-6-15-29-26(30)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-4,7,9-14,16,24-25H,6,15,17H2,(H,29,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate has a molecular weight of 417.46 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170460570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).