1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene

C21H14F3NO2 — CID 162534891

IUPAC1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])C(=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14F3NO2/c22-21(23,24)18-13-11-17(12-14-18)20(25(26)27)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H
InChIKeyMJUQWHTVGYDALO-UHFFFAOYSA-N
MW369.34 g/mol
LogP5.90
Rot. Bonds4

About 1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene

1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene (PubChem CID 162534891) has the molecular formula C21H14F3NO2 and a molecular weight of 369.34 g/mol. Its IUPAC name is 1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene
PubChem CID162534891
Molecular FormulaC21H14F3NO2
Molecular Weight369.34 g/mol
Exact Mass369.10
IUPAC Name1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])C(=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14F3NO2/c22-21(23,24)18-13-11-17(12-14-18)20(25(26)27)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H
InChIKeyMJUQWHTVGYDALO-UHFFFAOYSA-N
XLogP5.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.34
LogP ≤ 55.90
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

CID 161391832
CID 161391832
CID 101352816
CID 101352816
hydrazine;nitric acid;trifluoromethylbenzene
CID 174887362
1-(1-phenylethenyl)-4-(trifluoromethyl)benzene
CID 10634268
(4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole
CID 174628177
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647
[(Z)-1,2-dinitroprop-1-enyl]benzene
CID 142001614
2-[nitro(phenyl)methylidene]propanedioic acid
CID 154443688
CID 175394574
CID 175394574
(3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid
CID 174481401
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 3037195

Frequently Asked Questions

What is the IUPAC name of 1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene (CID 162534891) is 1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene is O=[N+]([O-])C(=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene?
The InChIKey is MJUQWHTVGYDALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO2/c22-21(23,24)18-13-11-17(12-14-18)20(25(26)27)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene?
1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene has a molecular weight of 369.34 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 162534891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).