4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine

C9H13F3N2 — CID 104854641

IUPAC4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine
SMILESCC(CC(F)(F)F)NCc1cc[nH]c1
InChIInChI=1S/C9H13F3N2/c1-7(4-9(10,11)12)14-6-8-2-3-13-5-8/h2-3,5,7,13-14H,4,6H2,1H3
InChIKeySZFINOSRXSRNIS-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.45
Rot. Bonds4

About 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine

4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine (PubChem CID 104854641) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine
PubChem CID104854641
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine
SMILESCC(CC(F)(F)F)NCc1cc[nH]c1
InChIInChI=1S/C9H13F3N2/c1-7(4-9(10,11)12)14-6-8-2-3-13-5-8/h2-3,5,7,13-14H,4,6H2,1H3
InChIKeySZFINOSRXSRNIS-UHFFFAOYSA-N
XLogP2.45
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine (CID 104854641) is 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine is CC(CC(F)(F)F)NCc1cc[nH]c1.
What is the InChIKey of 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine?
The InChIKey is SZFINOSRXSRNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-7(4-9(10,11)12)14-6-8-2-3-13-5-8/h2-3,5,7,13-14H,4,6H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine?
4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine has a molecular weight of 206.21 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butan-2-amine is sourced from PubChem (CID 104854641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).