1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene

C11H10F3NO4 — CID 139121873

IUPAC1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
SMILESCOc1ccc(/C(=C\[N+](=O)[O-])C(F)(F)F)cc1OC
InChIInChI=1S/C11H10F3NO4/c1-18-9-4-3-7(5-10(9)19-2)8(6-15(16)17)11(12,13)14/h3-6H,1-2H3/b8-6+
InChIKeyMJHQTTQCIDXJTP-SOFGYWHQSA-N
MW277.20 g/mol
LogP2.88
Rot. Bonds4

About 1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene

1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene (PubChem CID 139121873) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
PubChem CID139121873
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
SMILESCOc1ccc(/C(=C\[N+](=O)[O-])C(F)(F)F)cc1OC
InChIInChI=1S/C11H10F3NO4/c1-18-9-4-3-7(5-10(9)19-2)8(6-15(16)17)11(12,13)14/h3-6H,1-2H3/b8-6+
InChIKeyMJHQTTQCIDXJTP-SOFGYWHQSA-N
XLogP2.88
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
CID 12052590
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 69205614
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
3,3-bis(3,4-dimethoxyphenyl)prop-2-enal
CID 14347231
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
3-amino-1-(3,4-dimethoxyphenyl)-2,2,3-trimethylbutan-1-one
CID 116573635
(Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal
CID 12523502
3,4-dimethoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409295

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The IUPAC name of 1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene (CID 139121873) is 1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene.
What is the SMILES notation for 1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The canonical SMILES for 1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene is COc1ccc(/C(=C\[N+](=O)[O-])C(F)(F)F)cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The InChIKey is MJHQTTQCIDXJTP-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-18-9-4-3-7(5-10(9)19-2)8(6-15(16)17)11(12,13)14/h3-6H,1-2H3/b8-6+.
What are the key properties of 1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene has a molecular weight of 277.20 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene is sourced from PubChem (CID 139121873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).