9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate

C27H20FNO3S — CID 175250368

IUPAC9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate
SMILESO=Cc1cccc(F)c1-c1sccc1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H20FNO3S/c28-24-11-5-6-18(15-30)25(24)26-17(12-13-33-26)14-29-27(31)32-16-23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-13,15,23H,14,16H2,(H,29,31)
InChIKeyVGANDUNUOPPCCU-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.41
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate (PubChem CID 175250368) has the molecular formula C27H20FNO3S and a molecular weight of 457.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate
PubChem CID175250368
Molecular FormulaC27H20FNO3S
Molecular Weight457.53 g/mol
Exact Mass457.11
IUPAC Name9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate
SMILESO=Cc1cccc(F)c1-c1sccc1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H20FNO3S/c28-24-11-5-6-18(15-30)25(24)26-17(12-13-33-26)14-29-27(31)32-16-23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-13,15,23H,14,16H2,(H,29,31)
InChIKeyVGANDUNUOPPCCU-UHFFFAOYSA-N
XLogP6.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 129098410
9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate
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9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
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9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
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9H-fluoren-9-ylmethyl N-[3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
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9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate
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9H-fluoren-9-ylmethyl N-[4-(2-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886250
9H-fluoren-9-ylmethyl N-(2-formylanilino)carbamate
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9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
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9H-fluoren-9-ylmethyl N-[3-(2-fluoro-3-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469141
9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate
CID 175543587
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate (CID 175250368) is 9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate is O=Cc1cccc(F)c1-c1sccc1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate?
The InChIKey is VGANDUNUOPPCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNO3S/c28-24-11-5-6-18(15-30)25(24)26-17(12-13-33-26)14-29-27(31)32-16-23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-13,15,23H,14,16H2,(H,29,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate has a molecular weight of 457.53 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[2-(2-fluoro-6-formylphenyl)thiophen-3-yl]methyl]carbamate is sourced from PubChem (CID 175250368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).