(3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one

C14H10F4N2O3S — CID 132511345

IUPAC(3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one
SMILESO=C(C[C@@](C[N+](=O)[O-])(c1cccc(F)c1)C(F)(F)F)c1nccs1
InChIInChI=1S/C14H10F4N2O3S/c15-10-3-1-2-9(6-10)13(8-20(22)23,14(16,17)18)7-11(21)12-19-4-5-24-12/h1-6H,7-8H2/t13-/m1/s1
InChIKeyDZQAMURESIYDDY-CYBMUJFWSA-N
MW362.30 g/mol
LogP3.63
Rot. Bonds6

About (3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one

(3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one (PubChem CID 132511345) has the molecular formula C14H10F4N2O3S and a molecular weight of 362.30 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one
PubChem CID132511345
Molecular FormulaC14H10F4N2O3S
Molecular Weight362.30 g/mol
Exact Mass362.03
IUPAC Name(3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one
SMILESO=C(C[C@@](C[N+](=O)[O-])(c1cccc(F)c1)C(F)(F)F)c1nccs1
InChIInChI=1S/C14H10F4N2O3S/c15-10-3-1-2-9(6-10)13(8-20(22)23,14(16,17)18)7-11(21)12-19-4-5-24-12/h1-6H,7-8H2/t13-/m1/s1
InChIKeyDZQAMURESIYDDY-CYBMUJFWSA-N
XLogP3.63
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one
CID 134954003
1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol
CID 166448315
[1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane
CID 175095739
[1-(3-fluorophenyl)-1-hydroxyethyl] N-tert-butyl-N-(1,3-thiazol-2-yl)carbamate
CID 175093059
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid
CID 95298191
4,4-difluoro-4-(3-fluorophenyl)butan-2-one
CID 105454124
2-chloro-1-(1,3-thiazol-2-yl)ethanone
CID 22498777
2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511579
1,3-thiazol-2-yl-[4-(trifluoromethyl)phenyl]methanone
CID 10038071
2-(3-fluorophenyl)-2-phenylbutanedioic acid
CID 152760459
1-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 79824667

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of (3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one (CID 132511345) is (3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one is O=C(C[C@@](C[N+](=O)[O-])(c1cccc(F)c1)C(F)(F)F)c1nccs1.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one?
The InChIKey is DZQAMURESIYDDY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H10F4N2O3S/c15-10-3-1-2-9(6-10)13(8-20(22)23,14(16,17)18)7-11(21)12-19-4-5-24-12/h1-6H,7-8H2/t13-/m1/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one?
(3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one has a molecular weight of 362.30 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 132511345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).