3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol

C22H34F3N3O — CID 46309614

IUPAC3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
SMILESCCCCN(CCCC)CCCn1c(CCCO)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H34F3N3O/c1-3-5-12-27(13-6-4-2)14-8-15-28-20-11-10-18(22(23,24)25)17-19(20)26-21(28)9-7-16-29/h10-11,17,29H,3-9,12-16H2,1-2H3
InChIKeyWMBFRQHKPUKUQN-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.27
Rot. Bonds13

About 3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol

3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol (PubChem CID 46309614) has the molecular formula C22H34F3N3O and a molecular weight of 413.53 g/mol. Its IUPAC name is 3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
PubChem CID46309614
Molecular FormulaC22H34F3N3O
Molecular Weight413.53 g/mol
Exact Mass413.27
IUPAC Name3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
SMILESCCCCN(CCCC)CCCn1c(CCCO)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H34F3N3O/c1-3-5-12-27(13-6-4-2)14-8-15-28-20-11-10-18(22(23,24)25)17-19(20)26-21(28)9-7-16-29/h10-11,17,29H,3-9,12-16H2,1-2H3
InChIKeyWMBFRQHKPUKUQN-UHFFFAOYSA-N
XLogP5.27
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol (CID 46309614) is 3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol is CCCCN(CCCC)CCCn1c(CCCO)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol?
The InChIKey is WMBFRQHKPUKUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N3O/c1-3-5-12-27(13-6-4-2)14-8-15-28-20-11-10-18(22(23,24)25)17-19(20)26-21(28)9-7-16-29/h10-11,17,29H,3-9,12-16H2,1-2H3.
What are the key properties of 3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol?
3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol has a molecular weight of 413.53 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol is sourced from PubChem (CID 46309614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).