N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline

C11H13F3N2O3 — CID 43386208

IUPACN-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCOCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3/c1-19-6-2-5-15-8-3-4-10(16(17)18)9(7-8)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyCHSCNEKNKBEEGD-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.06
Rot. Bonds6

About N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline

N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 43386208) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
PubChem CID43386208
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC NameN-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCOCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3/c1-19-6-2-5-15-8-3-4-10(16(17)18)9(7-8)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyCHSCNEKNKBEEGD-UHFFFAOYSA-N
XLogP3.06
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 112768255
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
CID 103990432
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 79468494
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline (CID 43386208) is N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline is COCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is CHSCNEKNKBEEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-19-6-2-5-15-8-3-4-10(16(17)18)9(7-8)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline?
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 278.23 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43386208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).