1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine

C6H6ClF3N2 — CID 130000503

IUPAC1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine
SMILESNC(c1cc[nH]c1Cl)C(F)(F)F
InChIInChI=1S/C6H6ClF3N2/c7-5-3(1-2-12-5)4(11)6(8,9)10/h1-2,4,12H,11H2
InChIKeyVKMGUOYGIMPOKU-UHFFFAOYSA-N
MW198.58 g/mol
LogP2.23
Rot. Bonds1

About 1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine

1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine (PubChem CID 130000503) has the molecular formula C6H6ClF3N2 and a molecular weight of 198.58 g/mol. Its IUPAC name is 1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine
PubChem CID130000503
Molecular FormulaC6H6ClF3N2
Molecular Weight198.58 g/mol
Exact Mass198.02
IUPAC Name1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine
SMILESNC(c1cc[nH]c1Cl)C(F)(F)F
InChIInChI=1S/C6H6ClF3N2/c7-5-3(1-2-12-5)4(11)6(8,9)10/h1-2,4,12H,11H2
InChIKeyVKMGUOYGIMPOKU-UHFFFAOYSA-N
XLogP2.23
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine?
The IUPAC name of 1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine (CID 130000503) is 1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for 1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine?
The canonical SMILES for 1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine is NC(c1cc[nH]c1Cl)C(F)(F)F.
What is the InChIKey of 1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine?
The InChIKey is VKMGUOYGIMPOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2/c7-5-3(1-2-12-5)4(11)6(8,9)10/h1-2,4,12H,11H2.
What are the key properties of 1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine?
1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine has a molecular weight of 198.58 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1H-pyrrol-3-yl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 130000503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).