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

C9H14F2N2 — CID 79104967

IUPAC1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccn(C(F)F)c1
InChIInChI=1S/C9H14F2N2/c1-3-8(12-2)7-4-5-13(6-7)9(10)11/h4-6,8-9,12H,3H2,1-2H3
InChIKeyPPPPQTZRTFLHKC-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.55
Rot. Bonds4

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

1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine (PubChem CID 79104967) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine
PubChem CID79104967
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccn(C(F)F)c1
InChIInChI=1S/C9H14F2N2/c1-3-8(12-2)7-4-5-13(6-7)9(10)11/h4-6,8-9,12H,3H2,1-2H3
InChIKeyPPPPQTZRTFLHKC-UHFFFAOYSA-N
XLogP2.55
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
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-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine (CID 79104967) is 1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine is CCC(NC)c1ccn(C(F)F)c1.
What is the InChIKey of 1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine?
The InChIKey is PPPPQTZRTFLHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-3-8(12-2)7-4-5-13(6-7)9(10)11/h4-6,8-9,12H,3H2,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine?
1-[1-(difluoromethyl)pyrrol-3-yl]-N-methylpropan-1-amine has a molecular weight of 188.22 g/mol, XLogP of 2.55, 4 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-methylpropan-1-amine is sourced from PubChem (CID 79104967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).