9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide

C21H19BrF5NO — CID 22636275

IUPAC9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)C(F)(F)F)C1(CCCCBr)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H19BrF5NO/c22-12-6-5-11-19(18(29)28-13-20(23,24)21(25,26)27)16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-4,7-10H,5-6,11-13H2,(H,28,29)
InChIKeyIPBBTWKAMYQRBC-UHFFFAOYSA-N
MW476.28 g/mol
LogP5.83
Rot. Bonds7

About 9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide

9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide (PubChem CID 22636275) has the molecular formula C21H19BrF5NO and a molecular weight of 476.28 g/mol. Its IUPAC name is 9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide
PubChem CID22636275
Molecular FormulaC21H19BrF5NO
Molecular Weight476.28 g/mol
Exact Mass475.06
IUPAC Name9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)C(F)(F)F)C1(CCCCBr)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H19BrF5NO/c22-12-6-5-11-19(18(29)28-13-20(23,24)21(25,26)27)16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-4,7-10H,5-6,11-13H2,(H,28,29)
InChIKeyIPBBTWKAMYQRBC-UHFFFAOYSA-N
XLogP5.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.28
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide?
The IUPAC name of 9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide (CID 22636275) is 9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide?
The canonical SMILES for 9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide is O=C(NCC(F)(F)C(F)(F)F)C1(CCCCBr)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide?
The InChIKey is IPBBTWKAMYQRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF5NO/c22-12-6-5-11-19(18(29)28-13-20(23,24)21(25,26)27)16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-4,7-10H,5-6,11-13H2,(H,28,29).
What are the key properties of 9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide?
9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide has a molecular weight of 476.28 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide is sourced from PubChem (CID 22636275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).