1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine

C20H17F3N4S — CID 146422683

IUPAC1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
SMILESNCC(N)(c1ccc(-c2csc(C(F)(F)F)c2)cc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H17F3N4S/c21-20(22,23)18-7-13(9-28-18)12-1-3-14(4-2-12)19(25,10-24)15-5-6-16-17(8-15)27-11-26-16/h1-9,11H,10,24-25H2,(H,26,27)
InChIKeyXEAAJTMHNWKLFB-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.47
Rot. Bonds4

About 1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine

1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine (PubChem CID 146422683) has the molecular formula C20H17F3N4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
PubChem CID146422683
Molecular FormulaC20H17F3N4S
Molecular Weight402.45 g/mol
Exact Mass402.11
IUPAC Name1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
SMILESNCC(N)(c1ccc(-c2csc(C(F)(F)F)c2)cc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H17F3N4S/c21-20(22,23)18-7-13(9-28-18)12-1-3-14(4-2-12)19(25,10-24)15-5-6-16-17(8-15)27-11-26-16/h1-9,11H,10,24-25H2,(H,26,27)
InChIKeyXEAAJTMHNWKLFB-UHFFFAOYSA-N
XLogP4.47
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine (CID 146422683) is 1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine is NCC(N)(c1ccc(-c2csc(C(F)(F)F)c2)cc1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The InChIKey is XEAAJTMHNWKLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4S/c21-20(22,23)18-7-13(9-28-18)12-1-3-14(4-2-12)19(25,10-24)15-5-6-16-17(8-15)27-11-26-16/h1-9,11H,10,24-25H2,(H,26,27).
What are the key properties of 1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine has a molecular weight of 402.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-1-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 146422683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).