3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol

C12H15F3N2O3 — CID 115671787

IUPAC3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol
SMILESCCC(CCO)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O3/c1-2-8(5-6-18)16-9-3-4-11(17(19)20)10(7-9)12(13,14)15/h3-4,7-8,16,18H,2,5-6H2,1H3
InChIKeyLLWUWDHJOYVDLG-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.19
Rot. Bonds6

About 3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol

3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol (PubChem CID 115671787) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol.

Molecular Properties

Compound Name3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol
PubChem CID115671787
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol
SMILESCCC(CCO)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O3/c1-2-8(5-6-18)16-9-3-4-11(17(19)20)10(7-9)12(13,14)15/h3-4,7-8,16,18H,2,5-6H2,1H3
InChIKeyLLWUWDHJOYVDLG-UHFFFAOYSA-N
XLogP3.19
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
CID 66107941
N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 63925101
(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol
CID 11279236
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 64644384
5-(1-hydroxypentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 104843910
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
CID 106749647
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
(3R)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775345
(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775344

Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol?
The IUPAC name of 3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol (CID 115671787) is 3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol.
What is the SMILES notation for 3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol?
The canonical SMILES for 3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol is CCC(CCO)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol?
The InChIKey is LLWUWDHJOYVDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-2-8(5-6-18)16-9-3-4-11(17(19)20)10(7-9)12(13,14)15/h3-4,7-8,16,18H,2,5-6H2,1H3.
What are the key properties of 3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol?
3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol has a molecular weight of 292.26 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol is sourced from PubChem (CID 115671787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).