3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine

C13H14F2N2 — CID 170879072

IUPAC3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine
SMILESNCCCc1cccn1-c1ccc(F)cc1F
InChIInChI=1S/C13H14F2N2/c14-10-5-6-13(12(15)9-10)17-8-2-4-11(17)3-1-7-16/h2,4-6,8-9H,1,3,7,16H2
InChIKeyXHLOPJQOXZRGEM-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.65
Rot. Bonds4

About 3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine

3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine (PubChem CID 170879072) has the molecular formula C13H14F2N2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine
PubChem CID170879072
Molecular FormulaC13H14F2N2
Molecular Weight236.27 g/mol
Exact Mass236.11
IUPAC Name3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine
SMILESNCCCc1cccn1-c1ccc(F)cc1F
InChIInChI=1S/C13H14F2N2/c14-10-5-6-13(12(15)9-10)17-8-2-4-11(17)3-1-7-16/h2,4-6,8-9H,1,3,7,16H2
InChIKeyXHLOPJQOXZRGEM-UHFFFAOYSA-N
XLogP2.65
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine?
The IUPAC name of 3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine (CID 170879072) is 3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine is NCCCc1cccn1-c1ccc(F)cc1F.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine?
The InChIKey is XHLOPJQOXZRGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2/c14-10-5-6-13(12(15)9-10)17-8-2-4-11(17)3-1-7-16/h2,4-6,8-9H,1,3,7,16H2.
What are the key properties of 3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine?
3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine has a molecular weight of 236.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)pyrrol-2-yl]propan-1-amine is sourced from PubChem (CID 170879072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).