1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C18H18F3N3O2 — CID 16553178

IUPAC1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)14-6-7-16(17(10-14)24(25)26)22-15-8-9-23(12-15)11-13-4-2-1-3-5-13/h1-7,10,15,22H,8-9,11-12H2
InChIKeyLIWGNHCKFQIHGI-UHFFFAOYSA-N
MW365.36 g/mol
LogP4.30
Rot. Bonds5

About 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 16553178) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID16553178
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)14-6-7-16(17(10-14)24(25)26)22-15-8-9-23(12-15)11-13-4-2-1-3-5-13/h1-7,10,15,22H,8-9,11-12H2
InChIKeyLIWGNHCKFQIHGI-UHFFFAOYSA-N
XLogP4.30
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.30
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 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 16553178) is 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is LIWGNHCKFQIHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)14-6-7-16(17(10-14)24(25)26)22-15-8-9-23(12-15)11-13-4-2-1-3-5-13/h1-7,10,15,22H,8-9,11-12H2.
What are the key properties of 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 365.36 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 16553178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).