1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine

C14H13ClF3N3 — CID 106557198

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine
SMILESC=CCNc1nc(C)cn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N3/c1-3-6-19-13-20-9(2)8-21(13)12-5-4-10(15)7-11(12)14(16,17)18/h3-5,7-8H,1,6H2,2H3,(H,19,20)
InChIKeySSQBWHPOIFYXNJ-UHFFFAOYSA-N
MW315.73 g/mol
LogP4.45
Rot. Bonds4

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine

1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine (PubChem CID 106557198) has the molecular formula C14H13ClF3N3 and a molecular weight of 315.73 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine
PubChem CID106557198
Molecular FormulaC14H13ClF3N3
Molecular Weight315.73 g/mol
Exact Mass315.08
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine
SMILESC=CCNc1nc(C)cn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N3/c1-3-6-19-13-20-9(2)8-21(13)12-5-4-10(15)7-11(12)14(16,17)18/h3-5,7-8H,1,6H2,2H3,(H,19,20)
InChIKeySSQBWHPOIFYXNJ-UHFFFAOYSA-N
XLogP4.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine (CID 106557198) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine is C=CCNc1nc(C)cn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine?
The InChIKey is SSQBWHPOIFYXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3/c1-3-6-19-13-20-9(2)8-21(13)12-5-4-10(15)7-11(12)14(16,17)18/h3-5,7-8H,1,6H2,2H3,(H,19,20).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine?
1-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-prop-2-enylimidazol-2-amine has a molecular weight of 315.73 g/mol, XLogP of 4.45, 4 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]-4-methyl-N-prop-2-enylimidazol-2-amine is sourced from PubChem (CID 106557198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).