N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine

C14H10F3N3O — CID 11529437

IUPACN,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine
SMILESC#CCNc1nc2cc(OC(F)(F)F)ccc2n1CC#C
InChIInChI=1S/C14H10F3N3O/c1-3-7-18-13-19-11-9-10(21-14(15,16)17)5-6-12(11)20(13)8-4-2/h1-2,5-6,9H,7-8H2,(H,18,19)
InChIKeyKPGJXEBCBROSMU-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.61
Rot. Bonds4

About N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine

N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine (PubChem CID 11529437) has the molecular formula C14H10F3N3O and a molecular weight of 293.25 g/mol. Its IUPAC name is N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine.

Molecular Properties

Compound NameN,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine
PubChem CID11529437
Molecular FormulaC14H10F3N3O
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC NameN,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine
SMILESC#CCNc1nc2cc(OC(F)(F)F)ccc2n1CC#C
InChIInChI=1S/C14H10F3N3O/c1-3-7-18-13-19-11-9-10(21-14(15,16)17)5-6-12(11)20(13)8-4-2/h1-2,5-6,9H,7-8H2,(H,18,19)
InChIKeyKPGJXEBCBROSMU-UHFFFAOYSA-N
XLogP2.61
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine?
The IUPAC name of N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine (CID 11529437) is N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine.
What is the SMILES notation for N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine?
The canonical SMILES for N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine is C#CCNc1nc2cc(OC(F)(F)F)ccc2n1CC#C.
What is the InChIKey of N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine?
The InChIKey is KPGJXEBCBROSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O/c1-3-7-18-13-19-11-9-10(21-14(15,16)17)5-6-12(11)20(13)8-4-2/h1-2,5-6,9H,7-8H2,(H,18,19).
What are the key properties of N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine?
N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine has a molecular weight of 293.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(prop-2-ynyl)-5-(trifluoromethoxy)benzimidazol-2-amine is sourced from PubChem (CID 11529437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).