4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol

C13H16F3NO3 — CID 63201107

IUPAC4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
SMILESCC(C)C(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(C)O
InChIInChI=1S/C13H16F3NO3/c1-7(2)12(8(3)18)9-4-5-11(17(19)20)10(6-9)13(14,15)16/h4-8,12,18H,1-3H3
InChIKeyVIGZYSVCCAFKIF-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.73
Rot. Bonds4

About 4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol

4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol (PubChem CID 63201107) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol.

Molecular Properties

Compound Name4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
PubChem CID63201107
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
SMILESCC(C)C(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(C)O
InChIInChI=1S/C13H16F3NO3/c1-7(2)12(8(3)18)9-4-5-11(17(19)20)10(6-9)13(14,15)16/h4-8,12,18H,1-3H3
InChIKeyVIGZYSVCCAFKIF-UHFFFAOYSA-N
XLogP3.73
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.73
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

(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 126600627
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 105355281
4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
CID 46311754
N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12896998
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol?
The IUPAC name of 4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol (CID 63201107) is 4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol.
What is the SMILES notation for 4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol?
The canonical SMILES for 4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol is CC(C)C(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(C)O.
What is the InChIKey of 4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol?
The InChIKey is VIGZYSVCCAFKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-7(2)12(8(3)18)9-4-5-11(17(19)20)10(6-9)13(14,15)16/h4-8,12,18H,1-3H3.
What are the key properties of 4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol?
4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol has a molecular weight of 291.27 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol is sourced from PubChem (CID 63201107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).