N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline

C17H18ClFN2 — CID 892093

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESFc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H18ClFN2/c18-16-4-3-5-17(19)15(16)12-20-13-6-8-14(9-7-13)21-10-1-2-11-21/h3-9,20H,1-2,10-12H2
InChIKeyBUSKJINUTRECTE-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.69
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline

N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline (PubChem CID 892093) has the molecular formula C17H18ClFN2 and a molecular weight of 304.80 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline
PubChem CID892093
Molecular FormulaC17H18ClFN2
Molecular Weight304.80 g/mol
Exact Mass304.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESFc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H18ClFN2/c18-16-4-3-5-17(19)15(16)12-20-13-6-8-14(9-7-13)21-10-1-2-11-21/h3-9,20H,1-2,10-12H2
InChIKeyBUSKJINUTRECTE-UHFFFAOYSA-N
XLogP4.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline (CID 892093) is N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline is Fc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The InChIKey is BUSKJINUTRECTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2/c18-16-4-3-5-17(19)15(16)12-20-13-6-8-14(9-7-13)21-10-1-2-11-21/h3-9,20H,1-2,10-12H2.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline has a molecular weight of 304.80 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 892093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).