(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

C11H8ClF3N2O4S — CID 9114085

IUPAC(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C11H8ClF3N2O4S/c12-8-4-9(16-6-1-2-22(20,21)5-6)10(17(18)19)3-7(8)11(13,14)15/h1-4,6,16H,5H2/t6-/m1/s1
InChIKeyPEADSBROJLXVMP-ZCFIWIBFSA-N
MW356.71 g/mol
LogP2.99
Rot. Bonds3

About (3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 9114085) has the molecular formula C11H8ClF3N2O4S and a molecular weight of 356.71 g/mol. Its IUPAC name is (3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound Name(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID9114085
Molecular FormulaC11H8ClF3N2O4S
Molecular Weight356.71 g/mol
Exact Mass355.98
IUPAC Name(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C11H8ClF3N2O4S/c12-8-4-9(16-6-1-2-22(20,21)5-6)10(17(18)19)3-7(8)11(13,14)15/h1-4,6,16H,5H2/t6-/m1/s1
InChIKeyPEADSBROJLXVMP-ZCFIWIBFSA-N
XLogP2.99
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.71
LogP ≤ 52.99
H-Bond Donors ≤ 51
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)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114084
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749415
(3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 25468652
N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine
CID 151585241
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde
CID 78910814
2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 133365751
4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 123421873
2-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclopentyl]ethanol
CID 133496347
N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
CID 32651015
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]formamide
CID 168651175
3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413083

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of (3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 9114085) is (3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for (3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for (3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is PEADSBROJLXVMP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H8ClF3N2O4S/c12-8-4-9(16-6-1-2-22(20,21)5-6)10(17(18)19)3-7(8)11(13,14)15/h1-4,6,16H,5H2/t6-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 356.71 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 9114085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).