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

C13H18ClFN2 — CID 60697863

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESFc1ccc(CNCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C13H18ClFN2/c14-13-9-12(15)4-3-11(13)10-16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8,10H2
InChIKeyYFKSAKMHHOBIAN-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.66
Rot. Bonds5

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

N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 60697863) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID60697863
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESFc1ccc(CNCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C13H18ClFN2/c14-13-9-12(15)4-3-11(13)10-16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8,10H2
InChIKeyYFKSAKMHHOBIAN-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 102615682
4-fluoro-2-[(2-piperidin-1-ylethylamino)methyl]phenol
CID 103949282
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 60701467
N-[(3,5-difluorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 112705216
N-[(2,5-dichlorothiophen-3-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 107961532
N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 5039009
2-chloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 54960814
N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 112699271
N-[(2,5-difluorophenyl)methyl]-2-morpholin-4-ylethanamine
CID 43312645
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-piperidin-1-ylethanamine
CID 102876339
2-chloro-4-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206367
N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115732538

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine (CID 60697863) is N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine is Fc1ccc(CNCCN2CCCC2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is YFKSAKMHHOBIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c14-13-9-12(15)4-3-11(13)10-16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8,10H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 256.75 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 60697863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).