1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine

C13H13ClF3N3 — CID 106557197

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine
SMILESCCNc1nc(C)cn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3/c1-3-18-12-19-8(2)7-20(12)11-5-4-9(14)6-10(11)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyPOHIEAUHMNVDTP-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.28
Rot. Bonds3

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine

1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine (PubChem CID 106557197) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine
PubChem CID106557197
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine
SMILESCCNc1nc(C)cn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3/c1-3-18-12-19-8(2)7-20(12)11-5-4-9(14)6-10(11)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyPOHIEAUHMNVDTP-UHFFFAOYSA-N
XLogP4.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine (CID 106557197) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine is CCNc1nc(C)cn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine?
The InChIKey is POHIEAUHMNVDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-3-18-12-19-8(2)7-20(12)11-5-4-9(14)6-10(11)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine?
1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine has a molecular weight of 303.72 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-ethyl-4-methylimidazol-2-amine is sourced from PubChem (CID 106557197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).