N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline

C17H18ClFN2 — CID 115761922

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESFc1ccc(Cl)cc1CNc1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H18ClFN2/c18-14-3-8-17(19)13(11-14)12-20-15-4-6-16(7-5-15)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,12H2
InChIKeyCTYBHPZOUMSMGT-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.69
Rot. Bonds4

About N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline

N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline (PubChem CID 115761922) has the molecular formula C17H18ClFN2 and a molecular weight of 304.80 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline
PubChem CID115761922
Molecular FormulaC17H18ClFN2
Molecular Weight304.80 g/mol
Exact Mass304.11
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESFc1ccc(Cl)cc1CNc1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H18ClFN2/c18-14-3-8-17(19)13(11-14)12-20-15-4-6-16(7-5-15)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,12H2
InChIKeyCTYBHPZOUMSMGT-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'}

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Related Compounds

N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 60790170
5-chloro-2-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43775985
2-(4-chloro-2-fluorophenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100516600
1-(2-fluoro-5-pyrrolidin-1-ylphenyl)-N-methylmethanamine
CID 84750840
N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 114841362
N-[(2-fluoro-5-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 103818774
N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline
CID 114841290
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115762404
N-[(4-chloro-2-fluorophenyl)methyl]-5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71072728
2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 114841599
5-[(5-chloro-2-fluorophenyl)methylamino]-1-methylpyridin-2-one
CID 114842121

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline (CID 115761922) is N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline is Fc1ccc(Cl)cc1CNc1ccc(N2CCCC2)cc1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The InChIKey is CTYBHPZOUMSMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2/c18-14-3-8-17(19)13(11-14)12-20-15-4-6-16(7-5-15)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,12H2.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
N-[(5-chloro-2-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-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 115761922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).