2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline

C10H11F3N2O2 — CID 63227359

IUPAC2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
SMILESCc1ccc([N+](=O)[O-])cc1NCCC(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c1-7-2-3-8(15(16)17)6-9(7)14-5-4-10(11,12)13/h2-3,6,14H,4-5H2,1H3
InChIKeyZMIPERXURBCIKF-UHFFFAOYSA-N
MW248.20 g/mol
LogP3.27
Rot. Bonds4

About 2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline

2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 63227359) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
PubChem CID63227359
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
SMILESCc1ccc([N+](=O)[O-])cc1NCCC(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c1-7-2-3-8(15(16)17)6-9(7)14-5-4-10(11,12)13/h2-3,6,14H,4-5H2,1H3
InChIKeyZMIPERXURBCIKF-UHFFFAOYSA-N
XLogP3.27
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 53.27
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

4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
N-(2-cyclopentylethyl)-2-methyl-5-nitroaniline
CID 63535583
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
N-[2-(2-fluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 62589948
2,6-difluoro-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 79882741

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline (CID 63227359) is 2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline is Cc1ccc([N+](=O)[O-])cc1NCCC(F)(F)F.
What is the InChIKey of 2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is ZMIPERXURBCIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-7-2-3-8(15(16)17)6-9(7)14-5-4-10(11,12)13/h2-3,6,14H,4-5H2,1H3.
What are the key properties of 2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline?
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 248.20 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 63227359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).