2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene

C10H8F3NO3 — CID 11817469

IUPAC2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
SMILESC/C=C/c1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO3/c1-2-3-7-4-5-8(17-10(11,12)13)6-9(7)14(15)16/h2-6H,1H3/b3-2+
InChIKeyRXIIYPDDDDDQLC-NSCUHMNNSA-N
MW247.17 g/mol
LogP3.53
Rot. Bonds3

About 2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene

2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene (PubChem CID 11817469) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
PubChem CID11817469
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
SMILESC/C=C/c1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO3/c1-2-3-7-4-5-8(17-10(11,12)13)6-9(7)14(15)16/h2-6H,1H3/b3-2+
InChIKeyRXIIYPDDDDDQLC-NSCUHMNNSA-N
XLogP3.53
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 ≤ 53.53
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-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
CID 57056957
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol
CID 159552146
1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene
CID 134621005
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
CID 170477231
2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028730
2-hydroxy-2-[2-nitro-4-(trifluoromethoxy)phenyl]acetic acid
CID 134656084

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene (CID 11817469) is 2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene is C/C=C/c1ccc(OC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene?
The InChIKey is RXIIYPDDDDDQLC-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-2-3-7-4-5-8(17-10(11,12)13)6-9(7)14(15)16/h2-6H,1H3/b3-2+.
What are the key properties of 2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene?
2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene has a molecular weight of 247.17 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 11817469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).