1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine

C11H18F2N2 — CID 79105529

IUPAC1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccn(C(F)F)c1
InChIInChI=1S/C11H18F2N2/c1-3-6-14-10(4-2)9-5-7-15(8-9)11(12)13/h5,7-8,10-11,14H,3-4,6H2,1-2H3
InChIKeyANJSHRPZJUOFJY-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.33
Rot. Bonds6

About 1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine

1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine (PubChem CID 79105529) has the molecular formula C11H18F2N2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine
PubChem CID79105529
Molecular FormulaC11H18F2N2
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccn(C(F)F)c1
InChIInChI=1S/C11H18F2N2/c1-3-6-14-10(4-2)9-5-7-15(8-9)11(12)13/h5,7-8,10-11,14H,3-4,6H2,1-2H3
InChIKeyANJSHRPZJUOFJY-UHFFFAOYSA-N
XLogP3.33
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine?
The IUPAC name of 1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine (CID 79105529) is 1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine is CCCNC(CC)c1ccn(C(F)F)c1.
What is the InChIKey of 1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine?
The InChIKey is ANJSHRPZJUOFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2/c1-3-6-14-10(4-2)9-5-7-15(8-9)11(12)13/h5,7-8,10-11,14H,3-4,6H2,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine?
1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine has a molecular weight of 216.28 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)pyrrol-3-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 79105529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).