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

C13H11ClF3N3 — CID 106557194

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine
SMILESC=CCn1ccnc1Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H11ClF3N3/c1-2-6-20-7-5-18-12(20)19-11-4-3-9(14)8-10(11)13(15,16)17/h2-5,7-8H,1,6H2,(H,18,19)
InChIKeyLKBWZROZSCOLAE-UHFFFAOYSA-N
MW301.70 g/mol
LogP4.48
Rot. Bonds4

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

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine (PubChem CID 106557194) has the molecular formula C13H11ClF3N3 and a molecular weight of 301.70 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine
PubChem CID106557194
Molecular FormulaC13H11ClF3N3
Molecular Weight301.70 g/mol
Exact Mass301.06
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine
SMILESC=CCn1ccnc1Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H11ClF3N3/c1-2-6-20-7-5-18-12(20)19-11-4-3-9(14)8-10(11)13(15,16)17/h2-5,7-8H,1,6H2,(H,18,19)
InChIKeyLKBWZROZSCOLAE-UHFFFAOYSA-N
XLogP4.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine (CID 106557194) is N-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine is C=CCn1ccnc1Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine?
The InChIKey is LKBWZROZSCOLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3/c1-2-6-20-7-5-18-12(20)19-11-4-3-9(14)8-10(11)13(15,16)17/h2-5,7-8H,1,6H2,(H,18,19).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine?
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine has a molecular weight of 301.70 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-1-prop-2-enylimidazol-2-amine is sourced from PubChem (CID 106557194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).