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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Related Compounds

3-[1-(3-fluorophenyl)pyrrol-2-yl]propan-1-amine
CID 170879074
3-[1-(2-methoxyphenyl)pyrrol-2-yl]propan-1-amine
CID 170879075
1-(2,4-difluorophenyl)pyrrole-2-carboxylic acid
CID 43477034
[1-(2-fluoro-4-nitrophenyl)pyrrol-2-yl]methanol
CID 174455739
3-(1-cyclopropyl-5-fluoroindol-2-yl)propan-1-amine
CID 115038926
2-(2-butylpyrrol-1-yl)aniline
CID 154707141
3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
CID 59757033
2-(2,4-difluorophenyl)isoindole
CID 19820193
2-[1-(2-methoxy-5-methylphenyl)pyrrol-2-yl]ethanamine
CID 82288882
2-[1-(4-ethylphenyl)pyrrol-2-yl]ethanamine
CID 82284564
3-(2-chloro-4-fluorophenyl)propan-1-amine;hydrochloride
CID 75366828
3-(6-fluoro-1,3-dimethylindol-2-yl)propan-1-amine
CID 84623642

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).