1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine

C15H18ClFN2 — CID 107883348

IUPAC1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccn(Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C15H18ClFN2/c1-3-15(18-2)12-6-7-19(10-12)9-11-4-5-13(16)14(17)8-11/h4-8,10,15,18H,3,9H2,1-2H3
InChIKeyLXMXFNOUKLOLGL-UHFFFAOYSA-N
MW280.77 g/mol
LogP4.00
Rot. Bonds5

About 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine

1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine (PubChem CID 107883348) has the molecular formula C15H18ClFN2 and a molecular weight of 280.77 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
PubChem CID107883348
Molecular FormulaC15H18ClFN2
Molecular Weight280.77 g/mol
Exact Mass280.11
IUPAC Name1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccn(Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C15H18ClFN2/c1-3-15(18-2)12-6-7-19(10-12)9-11-4-5-13(16)14(17)8-11/h4-8,10,15,18H,3,9H2,1-2H3
InChIKeyLXMXFNOUKLOLGL-UHFFFAOYSA-N
XLogP4.00
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.77
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105497
1-[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79105423
1-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 114084623
N-methyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]propan-1-amine
CID 79109475
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109370
N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104965
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 82919683
N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 107883316
[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
CID 107883249
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79110166
1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 103041249
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 106265038

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine (CID 107883348) is 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine is CCC(NC)c1ccn(Cc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
The InChIKey is LXMXFNOUKLOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2/c1-3-15(18-2)12-6-7-19(10-12)9-11-4-5-13(16)14(17)8-11/h4-8,10,15,18H,3,9H2,1-2H3.
What are the key properties of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine has a molecular weight of 280.77 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 107883348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).