1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol

C12H14F3NO3 — CID 21051573

IUPAC1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol
SMILESCC(C)CC(O)(c1ccccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-8(2)7-11(17,12(13,14)15)9-5-3-4-6-10(9)16(18)19/h3-6,8,17H,7H2,1-2H3
InChIKeyICZPCKPBKLIGJQ-UHFFFAOYSA-N
MW277.24 g/mol
LogP3.39
Rot. Bonds4

About 1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol

1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol (PubChem CID 21051573) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol
PubChem CID21051573
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol
SMILESCC(C)CC(O)(c1ccccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-8(2)7-11(17,12(13,14)15)9-5-3-4-6-10(9)16(18)19/h3-6,8,17H,7H2,1-2H3
InChIKeyICZPCKPBKLIGJQ-UHFFFAOYSA-N
XLogP3.39
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol (CID 21051573) is 1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol is CC(C)CC(O)(c1ccccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol?
The InChIKey is ICZPCKPBKLIGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-8(2)7-11(17,12(13,14)15)9-5-3-4-6-10(9)16(18)19/h3-6,8,17H,7H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol?
1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol has a molecular weight of 277.24 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyl-2-(2-nitrophenyl)pentan-2-ol is sourced from PubChem (CID 21051573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).