2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline

C13H14F3N3 — CID 66162980

IUPAC2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
SMILESCC(C)n1cncc1CNc1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3N3/c1-8(2)19-7-17-5-9(19)6-18-13-4-11(15)10(14)3-12(13)16/h3-5,7-8,18H,6H2,1-2H3
InChIKeyPCHWSYQMQLRLIL-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.49
Rot. Bonds4

About 2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline

2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline (PubChem CID 66162980) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
PubChem CID66162980
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
SMILESCC(C)n1cncc1CNc1cc(F)c(F)cc1F
InChIInChI=1S/C13H14F3N3/c1-8(2)19-7-17-5-9(19)6-18-13-4-11(15)10(14)3-12(13)16/h3-5,7-8,18H,6H2,1-2H3
InChIKeyPCHWSYQMQLRLIL-UHFFFAOYSA-N
XLogP3.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzamide
CID 66131700
5-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130068
4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130677
2,4-dimethyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130271
2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 107631241
2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66131103
2-methoxy-4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66164345
4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66129675
3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile
CID 66129909
1,3,5-trimethyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazol-4-amine
CID 66130679
methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66130097
N-[(3-propan-2-ylimidazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 66130072

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The IUPAC name of 2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline (CID 66162980) is 2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline is CC(C)n1cncc1CNc1cc(F)c(F)cc1F.
What is the InChIKey of 2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The InChIKey is PCHWSYQMQLRLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-8(2)19-7-17-5-9(19)6-18-13-4-11(15)10(14)3-12(13)16/h3-5,7-8,18H,6H2,1-2H3.
What are the key properties of 2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline has a molecular weight of 269.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66162980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).