1-(nitromethyl)-3-(trifluoromethyl)benzene

C8H6F3NO2 — CID 86278075

IUPAC1-(nitromethyl)-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)7-3-1-2-6(4-7)5-12(13)14/h1-4H,5H2
InChIKeyBUARPAHHHBEKEZ-UHFFFAOYSA-N
MW205.13 g/mol
LogP2.48
Rot. Bonds2

About 1-(nitromethyl)-3-(trifluoromethyl)benzene

1-(nitromethyl)-3-(trifluoromethyl)benzene (PubChem CID 86278075) has the molecular formula C8H6F3NO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is 1-(nitromethyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(nitromethyl)-3-(trifluoromethyl)benzene
PubChem CID86278075
Molecular FormulaC8H6F3NO2
Molecular Weight205.13 g/mol
Exact Mass205.04
IUPAC Name1-(nitromethyl)-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)7-3-1-2-6(4-7)5-12(13)14/h1-4H,5H2
InChIKeyBUARPAHHHBEKEZ-UHFFFAOYSA-N
XLogP2.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 52.48
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'}

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Related Compounds

1-Nitro-2-phenylethane
CID 80208
(E)-1-(2-Nitrovinyl)-3-(trifluoromethyl)benzene
CID 688227
(Nitromethyl)benzene
CID 69321
(Dinitromethyl)benzene
CID 136409
1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene
CID 688226
1-Fluoro-2-(2-nitroethenyl)-4-(trifluoromethyl)benzene
CID 71818106
1-(2-Nitroethenyl)-3,5-bis(trifluoromethyl)benzene
CID 5703043
Benzene, 1-methyl-4-(nitromethyl)-
CID 12141203
1-(Azidomethyl)-3-(trifluoromethyl)benzene
CID 21282668
1-(1,1-Dinitroethyl)-4-(trifluoromethyl)benzene
CID 145955636
1-(2-Nitroethyl)-3,5-bis(trifluoromethyl)benzene
CID 155535858
(1-Nitropropyl)benzene
CID 21349

Frequently Asked Questions

What is the IUPAC name of 1-(nitromethyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(nitromethyl)-3-(trifluoromethyl)benzene (CID 86278075) is 1-(nitromethyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(nitromethyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(nitromethyl)-3-(trifluoromethyl)benzene is O=[N+]([O-])Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(nitromethyl)-3-(trifluoromethyl)benzene?
The InChIKey is BUARPAHHHBEKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-8(10,11)7-3-1-2-6(4-7)5-12(13)14/h1-4H,5H2.
What are the key properties of 1-(nitromethyl)-3-(trifluoromethyl)benzene?
1-(nitromethyl)-3-(trifluoromethyl)benzene has a molecular weight of 205.13 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(nitromethyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 86278075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).