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

C9H13F3N2 — CID 103578817

IUPAC4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine
SMILESCC(CC(F)(F)F)NCc1ccc[nH]1
InChIInChI=1S/C9H13F3N2/c1-7(5-9(10,11)12)14-6-8-3-2-4-13-8/h2-4,7,13-14H,5-6H2,1H3
InChIKeySTKNICVPEZFIHG-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.45
Rot. Bonds4

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

4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine (PubChem CID 103578817) 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-2-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine
PubChem CID103578817
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine
SMILESCC(CC(F)(F)F)NCc1ccc[nH]1
InChIInChI=1S/C9H13F3N2/c1-7(5-9(10,11)12)14-6-8-3-2-4-13-8/h2-4,7,13-14H,5-6H2,1H3
InChIKeySTKNICVPEZFIHG-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

Analyze 4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methylpyrrole
CID 12489
N-methyl-1-(pyridin-2-yl)methanamine
CID 88757
2,4-Dimethylpyrrole
CID 39539
dimethyl[(1H-pyrrol-2-yl)methyl]amine
CID 260796
Pyrrole-2-carbonitrile
CID 138277
(2-Aminoethyl)(pyridin-2-ylmethyl)amine
CID 12677274
2-Ethylpyrrole
CID 137075
1H-Pyrrole-2-methanamine, N-(phenylmethyl)-
CID 413448
N-methyl,N-(benzyl),N-(pyrrol-2-ylmethyl)amine
CID 11805737
methyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 1096385
2-(Pyrrolidin-2-yl)pyridine
CID 2771659
Dipyrromethane
CID 140814

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine (CID 103578817) is 4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine is CC(CC(F)(F)F)NCc1ccc[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine?
The InChIKey is STKNICVPEZFIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-7(5-9(10,11)12)14-6-8-3-2-4-13-8/h2-4,7,13-14H,5-6H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-(1H-pyrrol-2-ylmethyl)butan-2-amine?
4,4,4-trifluoro-N-(1H-pyrrol-2-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-2-ylmethyl)butan-2-amine is sourced from PubChem (CID 103578817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).