1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol

C10H10F3NO3 — CID 55161824

IUPAC1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c1-6(15)4-7-2-3-8(14(16)17)5-9(7)10(11,12)13/h2-3,5-6,15H,4H2,1H3
InChIKeyHUKNOJXGEXNUDM-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.54
Rot. Bonds3

About 1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol

1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 55161824) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID55161824
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c1-6(15)4-7-2-3-8(14(16)17)5-9(7)10(11,12)13/h2-3,5-6,15H,4H2,1H3
InChIKeyHUKNOJXGEXNUDM-UHFFFAOYSA-N
XLogP2.54
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.54
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

1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63530543
1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63202909
N,N'-bis[2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propyl]propanediamide
CID 20562828
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55161988
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of 1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol (CID 55161824) is 1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for 1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for 1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol is CC(O)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is HUKNOJXGEXNUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-6(15)4-7-2-3-8(14(16)17)5-9(7)10(11,12)13/h2-3,5-6,15H,4H2,1H3.
What are the key properties of 1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol?
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 249.19 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 55161824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).