2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline

C18H14F3N3OS — CID 155580786

IUPAC2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline
SMILESC=C(C)c1cc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)ccc1N
InChIInChI=1S/C18H14F3N3OS/c1-10(2)14-9-12(5-8-15(14)22)17-24-23-16(26-17)11-3-6-13(7-4-11)25-18(19,20)21/h3-9H,1,22H2,2H3
InChIKeyPUQJNPGSIQNUJG-UHFFFAOYSA-N
MW377.39 g/mol
LogP5.39
Rot. Bonds4

About 2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline

2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline (PubChem CID 155580786) has the molecular formula C18H14F3N3OS and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline.

Molecular Properties

Compound Name2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline
PubChem CID155580786
Molecular FormulaC18H14F3N3OS
Molecular Weight377.39 g/mol
Exact Mass377.08
IUPAC Name2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline
SMILESC=C(C)c1cc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)ccc1N
InChIInChI=1S/C18H14F3N3OS/c1-10(2)14-9-12(5-8-15(14)22)17-24-23-16(26-17)11-3-6-13(7-4-11)25-18(19,20)21/h3-9H,1,22H2,2H3
InChIKeyPUQJNPGSIQNUJG-UHFFFAOYSA-N
XLogP5.39
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The IUPAC name of 2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline (CID 155580786) is 2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline.
What is the SMILES notation for 2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The canonical SMILES for 2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline is C=C(C)c1cc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)ccc1N.
What is the InChIKey of 2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The InChIKey is PUQJNPGSIQNUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS/c1-10(2)14-9-12(5-8-15(14)22)17-24-23-16(26-17)11-3-6-13(7-4-11)25-18(19,20)21/h3-9H,1,22H2,2H3.
What are the key properties of 2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline has a molecular weight of 377.39 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline is sourced from PubChem (CID 155580786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).