1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline

C23H21F7N4O2 — CID 161176468

IUPAC1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline
SMILESC.Nc1cc(C(F)(F)F)ccc1-n1cccc1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.c1cc[nH]c1
InChIInChI=1S/C11H9F3N2.C7H3F4NO2.C4H5N.CH4/c12-11(13,14)8-3-4-10(9(15)7-8)16-5-1-2-6-16;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-2-4-5-3-1;/h1-7H,15H2;1-3H;1-5H;1H4
InChIKeyURWLJLIFGSSJKR-UHFFFAOYSA-N
MW518.43 g/mol
LogP7.48
Rot. Bonds2

About 1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline

1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline (PubChem CID 161176468) has the molecular formula C23H21F7N4O2 and a molecular weight of 518.43 g/mol. Its IUPAC name is 1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline
PubChem CID161176468
Molecular FormulaC23H21F7N4O2
Molecular Weight518.43 g/mol
Exact Mass518.16
IUPAC Name1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline
SMILESC.Nc1cc(C(F)(F)F)ccc1-n1cccc1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.c1cc[nH]c1
InChIInChI=1S/C11H9F3N2.C7H3F4NO2.C4H5N.CH4/c12-11(13,14)8-3-4-10(9(15)7-8)16-5-1-2-6-16;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-2-4-5-3-1;/h1-7H,15H2;1-3H;1-5H;1H4
InChIKeyURWLJLIFGSSJKR-UHFFFAOYSA-N
XLogP7.48
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene
CID 160894494
1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene
CID 131953291
5-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 10381252
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
5-[2-nitro-4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60915492
4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
CID 139541366
1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole
CID 86788095

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline?
The IUPAC name of 1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline (CID 161176468) is 1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline?
The canonical SMILES for 1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline is C.Nc1cc(C(F)(F)F)ccc1-n1cccc1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.c1cc[nH]c1.
What is the InChIKey of 1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline?
The InChIKey is URWLJLIFGSSJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2.C7H3F4NO2.C4H5N.CH4/c12-11(13,14)8-3-4-10(9(15)7-8)16-5-1-2-6-16;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-2-4-5-3-1;/h1-7H,15H2;1-3H;1-5H;1H4.
What are the key properties of 1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline?
1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline has a molecular weight of 518.43 g/mol, XLogP of 7.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methane;1H-pyrrole;2-pyrrol-1-yl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 161176468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).