N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid

C24H27F6N3O2 — CID 87418079

IUPACN,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCCCc1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26F3N3.C2HF3O2/c1-3-27(4-2)13-9-8-10-17-14-18(22(23,24)25)15-20-21(17)28(16-26-20)19-11-6-5-7-12-19;3-2(4,5)1(6)7/h5-7,11-12,14-16H,3-4,8-10,13H2,1-2H3;(H,6,7)
InChIKeyCDCPBLGXCFSQOJ-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.34
Rot. Bonds8

About N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid

N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 87418079) has the molecular formula C24H27F6N3O2 and a molecular weight of 503.49 g/mol. Its IUPAC name is N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID87418079
Molecular FormulaC24H27F6N3O2
Molecular Weight503.49 g/mol
Exact Mass503.20
IUPAC NameN,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCCCc1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26F3N3.C2HF3O2/c1-3-27(4-2)13-9-8-10-17-14-18(22(23,24)25)15-20-21(17)28(16-26-20)19-11-6-5-7-12-19;3-2(4,5)1(6)7/h5-7,11-12,14-16H,3-4,8-10,13H2,1-2H3;(H,6,7)
InChIKeyCDCPBLGXCFSQOJ-UHFFFAOYSA-N
XLogP6.34
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid (CID 87418079) is N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid is CCN(CC)CCCCc1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CDCPBLGXCFSQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3.C2HF3O2/c1-3-27(4-2)13-9-8-10-17-14-18(22(23,24)25)15-20-21(17)28(16-26-20)19-11-6-5-7-12-19;3-2(4,5)1(6)7/h5-7,11-12,14-16H,3-4,8-10,13H2,1-2H3;(H,6,7).
What are the key properties of N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid?
N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 503.49 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87418079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).