N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline

C14H19F3N2O2 — CID 63925101

IUPACN-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCC(C)CCC(C)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O2/c1-9(2)4-5-10(3)18-11-6-7-13(19(20)21)12(8-11)14(15,16)17/h6-10,18H,4-5H2,1-3H3
InChIKeyIAYGVDDZQUYGLO-UHFFFAOYSA-N
MW304.31 g/mol
LogP4.85
Rot. Bonds6

About N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline

N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 63925101) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
PubChem CID63925101
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC NameN-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCC(C)CCC(C)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O2/c1-9(2)4-5-10(3)18-11-6-7-13(19(20)21)12(8-11)14(15,16)17/h6-10,18H,4-5H2,1-3H3
InChIKeyIAYGVDDZQUYGLO-UHFFFAOYSA-N
XLogP4.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 54.85
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

N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 64644384
3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol
CID 115671787
3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
CID 66107941
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276
(2R)-3-bromo-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 142684017
3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 86797461
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol
CID 11279236
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline (CID 63925101) is N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline is CC(C)CCC(C)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is IAYGVDDZQUYGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-9(2)4-5-10(3)18-11-6-7-13(19(20)21)12(8-11)14(15,16)17/h6-10,18H,4-5H2,1-3H3.
What are the key properties of N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline?
N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 304.31 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63925101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).