2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile

C10H4BrF3N4S — CID 112556246

IUPAC2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1nnc(Br)s1
InChIInChI=1S/C10H4BrF3N4S/c11-8-17-18-9(19-8)16-7-2-1-6(10(12,13)14)3-5(7)4-15/h1-3H,(H,16,18)
InChIKeyHFKKEXRZUHXOPA-UHFFFAOYSA-N
MW349.14 g/mol
LogP3.93
Rot. Bonds2

About 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile

2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 112556246) has the molecular formula C10H4BrF3N4S and a molecular weight of 349.14 g/mol. Its IUPAC name is 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID112556246
Molecular FormulaC10H4BrF3N4S
Molecular Weight349.14 g/mol
Exact Mass347.93
IUPAC Name2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1nnc(Br)s1
InChIInChI=1S/C10H4BrF3N4S/c11-8-17-18-9(19-8)16-7-2-1-6(10(12,13)14)3-5(7)4-15/h1-3H,(H,16,18)
InChIKeyHFKKEXRZUHXOPA-UHFFFAOYSA-N
XLogP3.93
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 104778612
2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 115910961
2-(5-bromo-2-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 43555845
2-(4-bromo-3-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 65436552
2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910960
2-(2,6-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331086
2-(2,6-dichloroanilino)-5-(trifluoromethyl)benzonitrile
CID 65467469
2-(2,5-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43153539
2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 115910965
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 102837222
2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 115910953
2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910956

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile (CID 112556246) is 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Nc1nnc(Br)s1.
What is the InChIKey of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is HFKKEXRZUHXOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3N4S/c11-8-17-18-9(19-8)16-7-2-1-6(10(12,13)14)3-5(7)4-15/h1-3H,(H,16,18).
What are the key properties of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 349.14 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 112556246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).