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

C20H17F3N4S — CID 146422684

IUPAC1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
SMILESNC(c1ccc(-c2csc(C(F)(F)F)c2)cc1)C(N)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H17F3N4S/c21-20(22,23)17-8-14(9-28-17)11-1-3-12(4-2-11)18(24)19(25)13-5-6-15-16(7-13)27-10-26-15/h1-10,18-19H,24-25H2,(H,26,27)
InChIKeyWKNWMMXKNODZCD-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.01
Rot. Bonds4

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

1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine (PubChem CID 146422684) has the molecular formula C20H17F3N4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
PubChem CID146422684
Molecular FormulaC20H17F3N4S
Molecular Weight402.45 g/mol
Exact Mass402.11
IUPAC Name1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
SMILESNC(c1ccc(-c2csc(C(F)(F)F)c2)cc1)C(N)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H17F3N4S/c21-20(22,23)17-8-14(9-28-17)11-1-3-12(4-2-11)18(24)19(25)13-5-6-15-16(7-13)27-10-26-15/h1-10,18-19H,24-25H2,(H,26,27)
InChIKeyWKNWMMXKNODZCD-UHFFFAOYSA-N
XLogP5.01
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.01
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)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine (CID 146422684) is 1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine is NC(c1ccc(-c2csc(C(F)(F)F)c2)cc1)C(N)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The InChIKey is WKNWMMXKNODZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4S/c21-20(22,23)17-8-14(9-28-17)11-1-3-12(4-2-11)18(24)19(25)13-5-6-15-16(7-13)27-10-26-15/h1-10,18-19H,24-25H2,(H,26,27).
What are the key properties of 1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
1-(3H-benzimidazol-5-yl)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine has a molecular weight of 402.45 g/mol, XLogP of 5.01, 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)-2-[4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 146422684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).