1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene

C10H8F3NO3 — CID 53396123

IUPAC1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
SMILESCC(=Cc1ccc(OC(F)(F)F)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO3/c1-7(14(15)16)6-8-2-4-9(5-3-8)17-10(11,12)13/h2-6H,1H3
InChIKeyRESNPBJBJXXQMZ-UHFFFAOYSA-N
MW247.17 g/mol
LogP3.22
Rot. Bonds3

About 1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene

1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene (PubChem CID 53396123) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
PubChem CID53396123
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
SMILESCC(=Cc1ccc(OC(F)(F)F)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO3/c1-7(14(15)16)6-8-2-4-9(5-3-8)17-10(11,12)13/h2-6H,1H3
InChIKeyRESNPBJBJXXQMZ-UHFFFAOYSA-N
XLogP3.22
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 79330887
[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate
CID 23199922
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
2-nitroprop-1-enylbenzene
CID 12807
1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
CID 94776304
N-tert-butyl-1-[4-(trifluoromethoxy)phenyl]methanimine oxide
CID 20640189
N-[4-(2-nitroprop-1-enyl)phenyl]acetamide
CID 583179
diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate
CID 54235317
2-[4-(trifluoromethoxy)phenyl]ethene-1,1-disulfonamide
CID 175108202
methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 165350656
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
1-fluoro-2-methyl-4-(2-nitroprop-1-enyl)benzene
CID 76936147

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene (CID 53396123) is 1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene is CC(=Cc1ccc(OC(F)(F)F)cc1)[N+](=O)[O-].
What is the InChIKey of 1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene?
The InChIKey is RESNPBJBJXXQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-7(14(15)16)6-8-2-4-9(5-3-8)17-10(11,12)13/h2-6H,1H3.
What are the key properties of 1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene?
1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene has a molecular weight of 247.17 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 53396123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).