N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine

C21H22F3N3O — CID 11516627

IUPACN-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine
SMILESCN(Cc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)C1CCOCC1
InChIInChI=1S/C21H22F3N3O/c1-27(17-8-10-28-11-9-17)13-14-2-4-15(5-3-14)20-25-18-7-6-16(21(22,23)24)12-19(18)26-20/h2-7,12,17H,8-11,13H2,1H3,(H,25,26)
InChIKeyVNLXDSIHGYJJDD-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.86
Rot. Bonds4

About N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine

N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine (PubChem CID 11516627) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine
PubChem CID11516627
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC NameN-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine
SMILESCN(Cc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)C1CCOCC1
InChIInChI=1S/C21H22F3N3O/c1-27(17-8-10-28-11-9-17)13-14-2-4-15(5-3-14)20-25-18-7-6-16(21(22,23)24)12-19(18)26-20/h2-7,12,17H,8-11,13H2,1H3,(H,25,26)
InChIKeyVNLXDSIHGYJJDD-UHFFFAOYSA-N
XLogP4.86
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine?
The IUPAC name of N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine (CID 11516627) is N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine.
What is the SMILES notation for N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine?
The canonical SMILES for N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine is CN(Cc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)C1CCOCC1.
What is the InChIKey of N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine?
The InChIKey is VNLXDSIHGYJJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-27(17-8-10-28-11-9-17)13-14-2-4-15(5-3-14)20-25-18-7-6-16(21(22,23)24)12-19(18)26-20/h2-7,12,17H,8-11,13H2,1H3,(H,25,26).
What are the key properties of N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine?
N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine has a molecular weight of 389.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]oxan-4-amine is sourced from PubChem (CID 11516627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).