1,1,1-trifluorooctan-2-yl 4-nitrobenzoate

C15H18F3NO4 — CID 15219530

IUPAC1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
SMILESCCCCCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-2-3-4-5-6-13(15(16,17)18)23-14(20)11-7-9-12(10-8-11)19(21)22/h7-10,13H,2-6H2,1H3
InChIKeyRINCVTXZFGVFLP-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.65
Rot. Bonds8

About 1,1,1-trifluorooctan-2-yl 4-nitrobenzoate

1,1,1-trifluorooctan-2-yl 4-nitrobenzoate (PubChem CID 15219530) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 4-nitrobenzoate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
PubChem CID15219530
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
SMILESCCCCCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-2-3-4-5-6-13(15(16,17)18)23-14(20)11-7-9-12(10-8-11)19(21)22/h7-10,13H,2-6H2,1H3
InChIKeyRINCVTXZFGVFLP-UHFFFAOYSA-N
XLogP4.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 169018231
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate
CID 170080534
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
butan-2-yl 4-nitrobenzoate
CID 591695
pentan-3-yl 4-nitrobenzoate
CID 91720901

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-2-yl 4-nitrobenzoate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 4-nitrobenzoate (CID 15219530) is 1,1,1-trifluorooctan-2-yl 4-nitrobenzoate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 4-nitrobenzoate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 4-nitrobenzoate is CCCCCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 4-nitrobenzoate?
The InChIKey is RINCVTXZFGVFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-2-3-4-5-6-13(15(16,17)18)23-14(20)11-7-9-12(10-8-11)19(21)22/h7-10,13H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 4-nitrobenzoate?
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate has a molecular weight of 333.31 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 4-nitrobenzoate is sourced from PubChem (CID 15219530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).