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

C9H14F2N2 — CID 66397370

IUPAC1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(C(F)F)c1
InChIInChI=1S/C9H14F2N2/c1-2-8(12)5-7-3-4-13(6-7)9(10)11/h3-4,6,8-9H,2,5,12H2,1H3
InChIKeyRDXQLGOHXGICEP-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.16
Rot. Bonds4

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

1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine (PubChem CID 66397370) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine
PubChem CID66397370
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(C(F)F)c1
InChIInChI=1S/C9H14F2N2/c1-2-8(12)5-7-3-4-13(6-7)9(10)11/h3-4,6,8-9H,2,5,12H2,1H3
InChIKeyRDXQLGOHXGICEP-UHFFFAOYSA-N
XLogP2.16
TPSA30.95 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 ≤ 52.16
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]butan-2-amine?
The IUPAC name of 1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine (CID 66397370) is 1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine?
The canonical SMILES for 1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine is CCC(N)Cc1ccn(C(F)F)c1.
What is the InChIKey of 1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine?
The InChIKey is RDXQLGOHXGICEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-2-8(12)5-7-3-4-13(6-7)9(10)11/h3-4,6,8-9H,2,5,12H2,1H3.
What are the key properties of 1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine?
1-[1-(difluoromethyl)pyrrol-3-yl]butan-2-amine has a molecular weight of 188.22 g/mol, XLogP of 2.16, 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]butan-2-amine is sourced from PubChem (CID 66397370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).