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

C9H14F2N2 — CID 84661423

IUPAC3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine
SMILESNCCCc1ccn(CC(F)F)c1
InChIInChI=1S/C9H14F2N2/c10-9(11)7-13-5-3-8(6-13)2-1-4-12/h3,5-6,9H,1-2,4,7,12H2
InChIKeyMWOUJEPCCHWMMQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.64
Rot. Bonds5

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

3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine (PubChem CID 84661423) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine
PubChem CID84661423
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine
SMILESNCCCc1ccn(CC(F)F)c1
InChIInChI=1S/C9H14F2N2/c10-9(11)7-13-5-3-8(6-13)2-1-4-12/h3,5-6,9H,1-2,4,7,12H2
InChIKeyMWOUJEPCCHWMMQ-UHFFFAOYSA-N
XLogP1.64
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-methylpyrrol-3-yl)propan-1-amine
CID 82280072
[1-(2-fluoropropyl)pyrrol-3-yl]methanamine
CID 84650389
2-[1-(3-fluoropropyl)pyrrol-3-yl]ethanamine
CID 84653816
2-[1-(2-ethylhexyl)pyrrol-3-yl]ethanamine
CID 66404829
[1-(2,2-difluoroethyl)pyrrol-3-yl]boronic acid
CID 67452407
2-(1-propylpyrrol-3-yl)ethanamine
CID 66405428
2-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]ethanamine
CID 66404826
1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid
CID 79103700
3-(4-fluoro-3-methylsulfanylphenyl)propan-1-amine
CID 117288827
3-[4-(difluoromethyl)-3-fluorophenyl]propan-1-amine
CID 117291420
3-[4-(3-aminopropyl)phenyl]propan-1-amine;dihydrochloride
CID 22743257
3-[4-(1-fluoroethyl)phenyl]propan-1-amine
CID 84658143

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine?
The IUPAC name of 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine (CID 84661423) is 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine is NCCCc1ccn(CC(F)F)c1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine?
The InChIKey is MWOUJEPCCHWMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c10-9(11)7-13-5-3-8(6-13)2-1-4-12/h3,5-6,9H,1-2,4,7,12H2.
What are the key properties of 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine?
3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine has a molecular weight of 188.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 84661423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).