N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine

C15H18ClFN2 — CID 107883300

IUPACN-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cccn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H18ClFN2/c1-11(2)18-9-13-4-3-7-19(13)10-12-5-6-14(16)15(17)8-12/h3-8,11,18H,9-10H2,1-2H3
InChIKeyXPQATXJLTOJXMH-UHFFFAOYSA-N
MW280.77 g/mol
LogP3.83
Rot. Bonds5

About N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine

N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine (PubChem CID 107883300) has the molecular formula C15H18ClFN2 and a molecular weight of 280.77 g/mol. Its IUPAC name is N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
PubChem CID107883300
Molecular FormulaC15H18ClFN2
Molecular Weight280.77 g/mol
Exact Mass280.11
IUPAC NameN-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cccn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H18ClFN2/c1-11(2)18-9-13-4-3-7-19(13)10-12-5-6-14(16)15(17)8-12/h3-8,11,18H,9-10H2,1-2H3
InChIKeyXPQATXJLTOJXMH-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine (CID 107883300) is N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine is CC(C)NCc1cccn1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
The InChIKey is XPQATXJLTOJXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2/c1-11(2)18-9-13-4-3-7-19(13)10-12-5-6-14(16)15(17)8-12/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine has a molecular weight of 280.77 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 107883300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).