2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide

C14H17F3N2O3S — CID 21312324

IUPAC2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide
SMILESCCC(C)C(C)C(=O)Nc1ccc([N+](=O)[O-])c(SC(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3S/c1-4-8(2)9(3)13(20)18-10-5-6-11(19(21)22)12(7-10)23-14(15,16)17/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyXYORETSLVLBARM-UHFFFAOYSA-N
MW350.36 g/mol
LogP4.83
Rot. Bonds6

About 2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide

2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide (PubChem CID 21312324) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is 2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide
PubChem CID21312324
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide
SMILESCCC(C)C(C)C(=O)Nc1ccc([N+](=O)[O-])c(SC(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3S/c1-4-8(2)9(3)13(20)18-10-5-6-11(19(21)22)12(7-10)23-14(15,16)17/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyXYORETSLVLBARM-UHFFFAOYSA-N
XLogP4.83
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide
CID 7233020
(2R)-3-bromo-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 142684017
2-bromo-N-(3-chloro-4-nitrophenyl)butanamide
CID 82864976
N-(3-bromo-4-nitrophenyl)-3-chloro-2-methylpropanamide
CID 82864604
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641629
3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 143036883
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
3-amino-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 62669120
2-amino-N-(4-ethyl-3-nitrophenyl)butanamide
CID 43713228

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide?
The IUPAC name of 2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide (CID 21312324) is 2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide.
What is the SMILES notation for 2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide?
The canonical SMILES for 2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide is CCC(C)C(C)C(=O)Nc1ccc([N+](=O)[O-])c(SC(F)(F)F)c1.
What is the InChIKey of 2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide?
The InChIKey is XYORETSLVLBARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-4-8(2)9(3)13(20)18-10-5-6-11(19(21)22)12(7-10)23-14(15,16)17/h5-9H,4H2,1-3H3,(H,18,20).
What are the key properties of 2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide?
2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide has a molecular weight of 350.36 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide is sourced from PubChem (CID 21312324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).