(3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one

C17H14F3NO3 — CID 71697586

IUPAC(3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one
SMILESO=C(C[C@](C[N+](=O)[O-])(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)16(12-21(23)24,14-9-5-2-6-10-14)11-15(22)13-7-3-1-4-8-13/h1-10H,11-12H2/t16-/m0/s1
InChIKeyDXGUPGCROFWMRO-INIZCTEOSA-N
MW337.30 g/mol
LogP4.04
Rot. Bonds6

About (3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one

(3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one (PubChem CID 71697586) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one
PubChem CID71697586
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name(3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one
SMILESO=C(C[C@](C[N+](=O)[O-])(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)16(12-21(23)24,14-9-5-2-6-10-14)11-15(22)13-7-3-1-4-8-13/h1-10H,11-12H2/t16-/m0/s1
InChIKeyDXGUPGCROFWMRO-INIZCTEOSA-N
XLogP4.04
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
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

2-Nitro-1-phenylethanone
CID 94833
(2-Nitro-3-phenylcyclopropyl)(phenyl)methanone
CID 234643
3-Nitro-1-phenylpropan-1-one
CID 569491
(E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one
CID 15936416
4-Nitro-1,3-diphenylbutan-1-one
CID 234644
4-Nitro-1-phenylbutan-1-one
CID 333857
4-(2-Nitro-1,1,2-trimethylbutyl)benzophenone
CID 4052583
4-(2-Nitro-1,1,2-trimethylpropyl)benzophenone
CID 4395784
(2S)-2-[(1R)-2-fluoro-2-nitro-1-phenylethyl]cyclohexan-1-one
CID 177643998
(S)-2-[(R)-alpha-(Nitromethyl)-4-(trifluoromethyl)benzyl]cyclohexanone
CID 11174497
1-(4-Fluorophenyl)-2-nitroethanone
CID 11286851
1-(2-Fluorophenyl)-2-nitroethanone
CID 12483463

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one?
The IUPAC name of (3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one (CID 71697586) is (3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one is O=C(C[C@](C[N+](=O)[O-])(c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one?
The InChIKey is DXGUPGCROFWMRO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14F3NO3/c18-17(19,20)16(12-21(23)24,14-9-5-2-6-10-14)11-15(22)13-7-3-1-4-8-13/h1-10H,11-12H2/t16-/m0/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one?
(3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one has a molecular weight of 337.30 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-(nitromethyl)-1,3-diphenylbutan-1-one is sourced from PubChem (CID 71697586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).