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

C14H19F3N2O3 — CID 112768255

IUPACN-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCCCCOCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O3/c1-2-3-8-22-9-4-7-18-11-5-6-13(19(20)21)12(10-11)14(15,16)17/h5-6,10,18H,2-4,7-9H2,1H3
InChIKeyIKSUQCNDLWPVRP-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.23
Rot. Bonds9

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

N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 112768255) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
PubChem CID112768255
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC NameN-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCCCCOCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O3/c1-2-3-8-22-9-4-7-18-11-5-6-13(19(20)21)12(10-11)14(15,16)17/h5-6,10,18H,2-4,7-9H2,1H3
InChIKeyIKSUQCNDLWPVRP-UHFFFAOYSA-N
XLogP4.23
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.23
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

2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
CID 103990432
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 79468494
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline (CID 112768255) is N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline is CCCCOCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is IKSUQCNDLWPVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-2-3-8-22-9-4-7-18-11-5-6-13(19(20)21)12(10-11)14(15,16)17/h5-6,10,18H,2-4,7-9H2,1H3.
What are the key properties of N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline?
N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 320.31 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 112768255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).