(9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene

C21H12F3NO2 — CID 102122057

IUPAC(9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene
SMILESO=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc(C(F)(F)F)cc1)c1ccccc1-2
InChIInChI=1S/C21H12F3NO2/c22-21(23,24)14-7-5-13(6-8-14)11-19-17-4-2-1-3-16(17)18-10-9-15(25(26)27)12-20(18)19/h1-12H/b19-11+
InChIKeyHZQNWFOHOYPVIL-YBFXNURJSA-N
MW367.33 g/mol
LogP6.18
Rot. Bonds2

About (9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene

(9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene (PubChem CID 102122057) has the molecular formula C21H12F3NO2 and a molecular weight of 367.33 g/mol. Its IUPAC name is (9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene.

Molecular Properties

Compound Name(9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene
PubChem CID102122057
Molecular FormulaC21H12F3NO2
Molecular Weight367.33 g/mol
Exact Mass367.08
IUPAC Name(9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene
SMILESO=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc(C(F)(F)F)cc1)c1ccccc1-2
InChIInChI=1S/C21H12F3NO2/c22-21(23,24)14-7-5-13(6-8-14)11-19-17-4-2-1-3-16(17)18-10-9-15(25(26)27)12-20(18)19/h1-12H/b19-11+
InChIKeyHZQNWFOHOYPVIL-YBFXNURJSA-N
XLogP6.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline
CID 54431747
2,7-dinitro-9-[(4-propoxyphenyl)methylidene]fluorene
CID 4650397
(3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole
CID 92853095
1-[7-acetyl-9-[(4-nitrophenyl)methylidene]fluoren-2-yl]ethanone
CID 46502063
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647
(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene
CID 5285985
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
(1E)-5-(trifluoromethyl)-2,3-bis[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methylidene]indene
CID 122231455
1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134093629
3-nitro-9,10-dihydrophenanthrene
CID 614448
(3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one
CID 14203214

Frequently Asked Questions

What is the IUPAC name of (9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene?
The IUPAC name of (9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene (CID 102122057) is (9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene.
What is the SMILES notation for (9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene?
The canonical SMILES for (9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene is O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc(C(F)(F)F)cc1)c1ccccc1-2.
What is the InChIKey of (9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene?
The InChIKey is HZQNWFOHOYPVIL-YBFXNURJSA-N. The full InChI is InChI=1S/C21H12F3NO2/c22-21(23,24)14-7-5-13(6-8-14)11-19-17-4-2-1-3-16(17)18-10-9-15(25(26)27)12-20(18)19/h1-12H/b19-11+.
What are the key properties of (9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene?
(9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene has a molecular weight of 367.33 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene is sourced from PubChem (CID 102122057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).