N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine

C16H11ClF6N4 — CID 166336156

IUPACN-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine
SMILESCC(Nc1ncc(C(F)(F)F)cc1C(F)(F)F)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H11ClF6N4/c1-7(13-26-11-3-2-9(17)5-12(11)27-13)25-14-10(16(21,22)23)4-8(6-24-14)15(18,19)20/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeyWDNBUIGWSMMAIY-UHFFFAOYSA-N
MW408.73 g/mol
LogP5.82
Rot. Bonds3

About N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine

N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine (PubChem CID 166336156) has the molecular formula C16H11ClF6N4 and a molecular weight of 408.73 g/mol. Its IUPAC name is N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine
PubChem CID166336156
Molecular FormulaC16H11ClF6N4
Molecular Weight408.73 g/mol
Exact Mass408.06
IUPAC NameN-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine
SMILESCC(Nc1ncc(C(F)(F)F)cc1C(F)(F)F)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H11ClF6N4/c1-7(13-26-11-3-2-9(17)5-12(11)27-13)25-14-10(16(21,22)23)4-8(6-24-14)15(18,19)20/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeyWDNBUIGWSMMAIY-UHFFFAOYSA-N
XLogP5.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.73
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-bromoethyl)-6-chloro-1H-benzimidazole
CID 82020457
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CID 66734805
[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 59796688
2-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 154271099
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanol
CID 604588
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
CID 69314916
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine;dihydrochloride
CID 161165676
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7225818
N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide
CID 126798049
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 122154209
(1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol
CID 157385067
6-chloro-2-(1,1-difluoroethyl)-1H-benzimidazole
CID 130632057

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine (CID 166336156) is N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine is CC(Nc1ncc(C(F)(F)F)cc1C(F)(F)F)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine?
The InChIKey is WDNBUIGWSMMAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF6N4/c1-7(13-26-11-3-2-9(17)5-12(11)27-13)25-14-10(16(21,22)23)4-8(6-24-14)15(18,19)20/h2-7H,1H3,(H,24,25)(H,26,27).
What are the key properties of N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine?
N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine has a molecular weight of 408.73 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3,5-bis(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 166336156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).