N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine

C13H18F2N2 — CID 115210742

IUPACN-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine
SMILESFc1ccc(CNCCC2CCNC2)cc1F
InChIInChI=1S/C13H18F2N2/c14-12-2-1-11(7-13(12)15)9-17-6-4-10-3-5-16-8-10/h1-2,7,10,16-17H,3-6,8-9H2
InChIKeyAWRCYKZGMMGOMD-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.05
Rot. Bonds5

About N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine

N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine (PubChem CID 115210742) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine
PubChem CID115210742
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine
SMILESFc1ccc(CNCCC2CCNC2)cc1F
InChIInChI=1S/C13H18F2N2/c14-12-2-1-11(7-13(12)15)9-17-6-4-10-3-5-16-8-10/h1-2,7,10,16-17H,3-6,8-9H2
InChIKeyAWRCYKZGMMGOMD-UHFFFAOYSA-N
XLogP2.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 60732970
N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine
CID 115210777
N-[(4-propylphenyl)methyl]-2-pyrrolidin-3-ylethanamine
CID 115210731
N-[(5-chloro-2-fluorophenyl)methyl]-2-piperidin-3-ylethanamine
CID 117044344
N-[(4-propan-2-yloxyphenyl)methyl]-2-pyrrolidin-3-ylethanamine
CID 115210749
4-[3-(3,4-difluorophenyl)propyl]piperidine
CID 18187745
3-[2-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine
CID 84713269
2-piperidin-3-yl-N-[(4-propylphenyl)methyl]ethanamine
CID 115211361
N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
CID 115211362
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-piperidin-3-ylethanamine
CID 115211376
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 63448345

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine (CID 115210742) is N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine is Fc1ccc(CNCCC2CCNC2)cc1F.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine?
The InChIKey is AWRCYKZGMMGOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2/c14-12-2-1-11(7-13(12)15)9-17-6-4-10-3-5-16-8-10/h1-2,7,10,16-17H,3-6,8-9H2.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine?
N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine has a molecular weight of 240.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine is sourced from PubChem (CID 115210742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).