4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline

C10H8F6N2O2 — CID 63227270

IUPAC4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F6N2O2/c11-9(12,13)3-4-17-8-2-1-6(18(19)20)5-7(8)10(14,15)16/h1-2,5,17H,3-4H2
InChIKeyOUVABPGCMHMOED-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.98
Rot. Bonds4

About 4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline

4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 63227270) has the molecular formula C10H8F6N2O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
PubChem CID63227270
Molecular FormulaC10H8F6N2O2
Molecular Weight302.17 g/mol
Exact Mass302.05
IUPAC Name4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F6N2O2/c11-9(12,13)3-4-17-8-2-1-6(18(19)20)5-7(8)10(14,15)16/h1-2,5,17H,3-4H2
InChIKeyOUVABPGCMHMOED-UHFFFAOYSA-N
XLogP3.98
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
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-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115631429
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115637419
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103883747

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline (CID 63227270) is 4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline is O=[N+]([O-])c1ccc(NCCC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is OUVABPGCMHMOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6N2O2/c11-9(12,13)3-4-17-8-2-1-6(18(19)20)5-7(8)10(14,15)16/h1-2,5,17H,3-4H2.
What are the key properties of 4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline?
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 302.17 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 63227270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).