N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide

C14H18F3N3O3 — CID 96563326

IUPACN-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
SMILESC[C@H](CCN(C)C)NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18F3N3O3/c1-9(6-7-19(2)3)18-13(21)11-5-4-10(14(15,16)17)8-12(11)20(22)23/h4-5,8-9H,6-7H2,1-3H3,(H,18,21)/t9-/m1/s1
InChIKeyMRXDINUJMUKNOE-SECBINFHSA-N
MW333.31 g/mol
LogP2.68
Rot. Bonds6

About N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide

N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide (PubChem CID 96563326) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
PubChem CID96563326
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC NameN-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
SMILESC[C@H](CCN(C)C)NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18F3N3O3/c1-9(6-7-19(2)3)18-13(21)11-5-4-10(14(15,16)17)8-12(11)20(22)23/h4-5,8-9H,6-7H2,1-3H3,(H,18,21)/t9-/m1/s1
InChIKeyMRXDINUJMUKNOE-SECBINFHSA-N
XLogP2.68
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide (CID 96563326) is N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide is C[C@H](CCN(C)C)NC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide?
The InChIKey is MRXDINUJMUKNOE-SECBINFHSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-9(6-7-19(2)3)18-13(21)11-5-4-10(14(15,16)17)8-12(11)20(22)23/h4-5,8-9H,6-7H2,1-3H3,(H,18,21)/t9-/m1/s1.
What are the key properties of N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide?
N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide has a molecular weight of 333.31 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 96563326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).