4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine

C10H15F3N2 — CID 115516568

IUPAC4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine
SMILESCn1ccc(CNCCCC(F)(F)F)c1
InChIInChI=1S/C10H15F3N2/c1-15-6-3-9(8-15)7-14-5-2-4-10(11,12)13/h3,6,8,14H,2,4-5,7H2,1H3
InChIKeyTYMLIVHUHGAXPC-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.46
Rot. Bonds5

About 4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine (PubChem CID 115516568) has the molecular formula C10H15F3N2 and a molecular weight of 220.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine
PubChem CID115516568
Molecular FormulaC10H15F3N2
Molecular Weight220.24 g/mol
Exact Mass220.12
IUPAC Name4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine
SMILESCn1ccc(CNCCCC(F)(F)F)c1
InChIInChI=1S/C10H15F3N2/c1-15-6-3-9(8-15)7-14-5-2-4-10(11,12)13/h3,6,8,14H,2,4-5,7H2,1H3
InChIKeyTYMLIVHUHGAXPC-UHFFFAOYSA-N
XLogP2.46
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]hexan-1-amine
CID 115867925
2-fluoro-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 130478299
5-methyl-N-[(1-methylpyrrol-3-yl)methyl]hexan-1-amine
CID 115325132
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
4,4,4-trifluoro-N-(furan-3-ylmethyl)butan-1-amine
CID 79038889
N-[(1-methylpyrrol-3-yl)methyl]but-3-yn-1-amine
CID 66397506
N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 79039488
N'-benzyl-N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]propane-1,3-diamine
CID 66398289
N-[(1-methylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 103722342
N-[(1-methylpyrrol-3-yl)methyl]prop-2-en-1-amine
CID 66399137
N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 115867950
N-[(4-bromothiophen-2-yl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 66397930

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine (CID 115516568) is 4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine is Cn1ccc(CNCCCC(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine?
The InChIKey is TYMLIVHUHGAXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2/c1-15-6-3-9(8-15)7-14-5-2-4-10(11,12)13/h3,6,8,14H,2,4-5,7H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine has a molecular weight of 220.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 115516568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).