(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate

C25H19F2NO2 — CID 139883672

IUPAC(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate
SMILESCCCCc1ccc2c(c1)Cc1c-2cc(F)c(C(=O)Oc2ccc(C#N)cc2)c1F
InChIInChI=1S/C25H19F2NO2/c1-2-3-4-15-7-10-19-17(11-15)12-21-20(19)13-22(26)23(24(21)27)25(29)30-18-8-5-16(14-28)6-9-18/h5-11,13H,2-4,12H2,1H3
InChIKeyIGFHVPVWYGMQDT-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.97
Rot. Bonds5

About (4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate

(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate (PubChem CID 139883672) has the molecular formula C25H19F2NO2 and a molecular weight of 403.43 g/mol. Its IUPAC name is (4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate
PubChem CID139883672
Molecular FormulaC25H19F2NO2
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate
SMILESCCCCc1ccc2c(c1)Cc1c-2cc(F)c(C(=O)Oc2ccc(C#N)cc2)c1F
InChIInChI=1S/C25H19F2NO2/c1-2-3-4-15-7-10-19-17(11-15)12-21-20(19)13-22(26)23(24(21)27)25(29)30-18-8-5-16(14-28)6-9-18/h5-11,13H,2-4,12H2,1H3
InChIKeyIGFHVPVWYGMQDT-UHFFFAOYSA-N
XLogP5.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate
CID 139883905
(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
CID 139883268
(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate
CID 139883546
4-(7-butyl-3-fluoro-9H-fluoren-2-yl)benzonitrile
CID 22044840
(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate
CID 22044762
4-(7-butyl-6,8-difluoro-9H-fluoren-2-yl)benzonitrile
CID 22045606
7-butyl-1,3-difluoro-2-[4-(trifluoromethoxy)phenyl]-9H-fluorene
CID 139883511
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate
CID 22124065
1,3-difluoro-7-pentyl-2-[4-(trifluoromethoxy)phenyl]-9H-fluorene
CID 139884348
(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate
CID 139799256
2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
CID 22045515

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate?
The IUPAC name of (4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate (CID 139883672) is (4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate is CCCCc1ccc2c(c1)Cc1c-2cc(F)c(C(=O)Oc2ccc(C#N)cc2)c1F.
What is the InChIKey of (4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate?
The InChIKey is IGFHVPVWYGMQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO2/c1-2-3-4-15-7-10-19-17(11-15)12-21-20(19)13-22(26)23(24(21)27)25(29)30-18-8-5-16(14-28)6-9-18/h5-11,13H,2-4,12H2,1H3.
What are the key properties of (4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate?
(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate is sourced from PubChem (CID 139883672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).