(1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine

C14H17BrF3N3 — CID 118880383

IUPAC(1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCC(C)C[C@@H](NCC(F)(F)F)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C14H17BrF3N3/c1-8(2)5-12(19-7-14(16,17)18)13-20-10-4-3-9(15)6-11(10)21-13/h3-4,6,8,12,19H,5,7H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyRXYKOVDGJWEBMY-GFCCVEGCSA-N
MW364.21 g/mol
LogP4.56
Rot. Bonds5

About (1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine

(1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine (PubChem CID 118880383) has the molecular formula C14H17BrF3N3 and a molecular weight of 364.21 g/mol. Its IUPAC name is (1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine.

Molecular Properties

Compound Name(1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine
PubChem CID118880383
Molecular FormulaC14H17BrF3N3
Molecular Weight364.21 g/mol
Exact Mass363.06
IUPAC Name(1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCC(C)C[C@@H](NCC(F)(F)F)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C14H17BrF3N3/c1-8(2)5-12(19-7-14(16,17)18)13-20-10-4-3-9(15)6-11(10)21-13/h3-4,6,8,12,19H,5,7H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyRXYKOVDGJWEBMY-GFCCVEGCSA-N
XLogP4.56
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The IUPAC name of (1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine (CID 118880383) is (1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine.
What is the SMILES notation for (1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The canonical SMILES for (1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine is CC(C)C[C@@H](NCC(F)(F)F)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of (1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
The InChIKey is RXYKOVDGJWEBMY-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17BrF3N3/c1-8(2)5-12(19-7-14(16,17)18)13-20-10-4-3-9(15)6-11(10)21-13/h3-4,6,8,12,19H,5,7H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine?
(1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine has a molecular weight of 364.21 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-bromo-1H-benzimidazol-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)butan-1-amine is sourced from PubChem (CID 118880383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).