1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene

C8H3F6NO3 — CID 171028704

IUPAC1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C8H3F6NO3/c9-7(10,11)4-1-2-5(15(16)17)6(3-4)18-8(12,13)14/h1-3H
InChIKeyRZJQNRQQIQPLDQ-UHFFFAOYSA-N
MW275.10 g/mol
LogP3.51
Rot. Bonds2

About 1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene

1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene (PubChem CID 171028704) has the molecular formula C8H3F6NO3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
PubChem CID171028704
Molecular FormulaC8H3F6NO3
Molecular Weight275.10 g/mol
Exact Mass275.00
IUPAC Name1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C8H3F6NO3/c9-7(10,11)4-1-2-5(15(16)17)6(3-4)18-8(12,13)14/h1-3H
InChIKeyRZJQNRQQIQPLDQ-UHFFFAOYSA-N
XLogP3.51
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 53.51
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

4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
1-nitro-2-prop-2-ynoxy-4-(trifluoromethyl)benzene
CID 167460006
4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene
CID 19852464
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 134621037
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene
CID 118813236
2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
CID 46311752
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene (CID 171028704) is 1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(C(F)(F)F)cc1OC(F)(F)F.
What is the InChIKey of 1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene?
The InChIKey is RZJQNRQQIQPLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F6NO3/c9-7(10,11)4-1-2-5(15(16)17)6(3-4)18-8(12,13)14/h1-3H.
What are the key properties of 1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene?
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene has a molecular weight of 275.10 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 171028704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).