1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine

C14H22F2N2 — CID 114224432

IUPAC1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(CC2CCC(F)(F)C2)c1
InChIInChI=1S/C14H22F2N2/c1-2-3-13(17)12-5-7-18(10-12)9-11-4-6-14(15,16)8-11/h5,7,10-11,13H,2-4,6,8-9,17H2,1H3
InChIKeyIDYNTKKDSNCIIS-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.72
Rot. Bonds5

About 1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine

1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 114224432) has the molecular formula C14H22F2N2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine
PubChem CID114224432
Molecular FormulaC14H22F2N2
Molecular Weight256.34 g/mol
Exact Mass256.18
IUPAC Name1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(CC2CCC(F)(F)C2)c1
InChIInChI=1S/C14H22F2N2/c1-2-3-13(17)12-5-7-18(10-12)9-11-4-6-14(15,16)8-11/h5,7,10-11,13H,2-4,6,8-9,17H2,1H3
InChIKeyIDYNTKKDSNCIIS-UHFFFAOYSA-N
XLogP3.72
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of 1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine (CID 114224432) is 1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine is CCCC(N)c1ccn(CC2CCC(F)(F)C2)c1.
What is the InChIKey of 1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is IDYNTKKDSNCIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2/c1-2-3-13(17)12-5-7-18(10-12)9-11-4-6-14(15,16)8-11/h5,7,10-11,13H,2-4,6,8-9,17H2,1H3.
What are the key properties of 1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine?
1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 256.34 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,3-difluorocyclopentyl)methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 114224432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).