9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate

C25H21F2NO2 — CID 170491796

IUPAC9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc(F)ccc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21F2NO2/c26-18-12-13-24(27)17(15-18)7-5-6-14-28-25(29)30-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16H2,(H,28,29)
InChIKeyRXLDFKBWXWRACL-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.91
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate (PubChem CID 170491796) has the molecular formula C25H21F2NO2 and a molecular weight of 405.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
PubChem CID170491796
Molecular FormulaC25H21F2NO2
Molecular Weight405.44 g/mol
Exact Mass405.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc(F)ccc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21F2NO2/c26-18-12-13-24(27)17(15-18)7-5-6-14-28-25(29)30-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16H2,(H,28,29)
InChIKeyRXLDFKBWXWRACL-UHFFFAOYSA-N
XLogP5.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492
9H-fluoren-9-ylmethyl N-[4-(2-carbamoyl-5-fluorophenyl)but-3-enyl]carbamate
CID 170492707
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170492640
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
CID 170492507
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate
CID 170492072
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492890
9H-fluoren-9-ylmethyl N-[4-(3,5-difluoro-2-nitrophenyl)but-3-enyl]carbamate
CID 170492915

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate (CID 170491796) is 9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cc(F)ccc1F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate?
The InChIKey is RXLDFKBWXWRACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO2/c26-18-12-13-24(27)17(15-18)7-5-6-14-28-25(29)30-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16H2,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate has a molecular weight of 405.44 g/mol, XLogP of 5.91, 6 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-(2,5-difluorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).