4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid

C11H11F3N2O4S — CID 106429648

IUPAC4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
SMILESCc1c(NCCSC(F)(F)F)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O4S/c1-6-8(15-2-3-21-11(12,13)14)4-7(10(17)18)5-9(6)16(19)20/h4-5,15H,2-3H2,1H3,(H,17,18)
InChIKeyUDPORBNOYINEGJ-UHFFFAOYSA-N
MW324.28 g/mol
LogP3.27
Rot. Bonds6

About 4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid

4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid (PubChem CID 106429648) has the molecular formula C11H11F3N2O4S and a molecular weight of 324.28 g/mol. Its IUPAC name is 4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
PubChem CID106429648
Molecular FormulaC11H11F3N2O4S
Molecular Weight324.28 g/mol
Exact Mass324.04
IUPAC Name4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
SMILESCc1c(NCCSC(F)(F)F)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O4S/c1-6-8(15-2-3-21-11(12,13)14)4-7(10(17)18)5-9(6)16(19)20/h4-5,15H,2-3H2,1H3,(H,17,18)
InChIKeyUDPORBNOYINEGJ-UHFFFAOYSA-N
XLogP3.27
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid
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4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 106401059
4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 106430921
4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809312
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 82873361
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 114187767
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
CID 106345786
4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid
CID 107585738
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103873119

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid?
The IUPAC name of 4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid (CID 106429648) is 4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid is Cc1c(NCCSC(F)(F)F)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid?
The InChIKey is UDPORBNOYINEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4S/c1-6-8(15-2-3-21-11(12,13)14)4-7(10(17)18)5-9(6)16(19)20/h4-5,15H,2-3H2,1H3,(H,17,18).
What are the key properties of 4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid?
4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid has a molecular weight of 324.28 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid is sourced from PubChem (CID 106429648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).