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

C10H16F2N2 — CID 82006439

IUPAC1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(CC(F)F)c1
InChIInChI=1S/C10H16F2N2/c1-2-3-9(13)8-4-5-14(6-8)7-10(11)12/h4-6,9-10H,2-3,7,13H2,1H3
InChIKeyUASRAIGDNWIDEK-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.55
Rot. Bonds5

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

1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine (PubChem CID 82006439) has the molecular formula C10H16F2N2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine
PubChem CID82006439
Molecular FormulaC10H16F2N2
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(CC(F)F)c1
InChIInChI=1S/C10H16F2N2/c1-2-3-9(13)8-4-5-14(6-8)7-10(11)12/h4-6,9-10H,2-3,7,13H2,1H3
InChIKeyUASRAIGDNWIDEK-UHFFFAOYSA-N
XLogP2.55
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine (CID 82006439) is 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine is CCCC(N)c1ccn(CC(F)F)c1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine?
The InChIKey is UASRAIGDNWIDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2/c1-2-3-9(13)8-4-5-14(6-8)7-10(11)12/h4-6,9-10H,2-3,7,13H2,1H3.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine?
1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine has a molecular weight of 202.25 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 82006439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).