2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline

C14H15F3N2 — CID 55118875

IUPAC2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
SMILESCc1cc(CNc2cc(F)cc(F)c2F)c(C)n1C
InChIInChI=1S/C14H15F3N2/c1-8-4-10(9(2)19(8)3)7-18-13-6-11(15)5-12(16)14(13)17/h4-6,18H,7H2,1-3H3
InChIKeyZDQCSAPAFIZATG-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.67
Rot. Bonds3

About 2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline

2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline (PubChem CID 55118875) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
PubChem CID55118875
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
SMILESCc1cc(CNc2cc(F)cc(F)c2F)c(C)n1C
InChIInChI=1S/C14H15F3N2/c1-8-4-10(9(2)19(8)3)7-18-13-6-11(15)5-12(16)14(13)17/h4-6,18H,7H2,1-3H3
InChIKeyZDQCSAPAFIZATG-UHFFFAOYSA-N
XLogP3.67
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline (CID 55118875) is 2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline is Cc1cc(CNc2cc(F)cc(F)c2F)c(C)n1C.
What is the InChIKey of 2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The InChIKey is ZDQCSAPAFIZATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2/c1-8-4-10(9(2)19(8)3)7-18-13-6-11(15)5-12(16)14(13)17/h4-6,18H,7H2,1-3H3.
What are the key properties of 2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline has a molecular weight of 268.28 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 55118875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).