2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine

C15H10ClF3N4S — CID 118222194

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2nncs2)cc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N4S/c16-12-3-1-8(5-11(12)15(17,18)19)10-6-9(2-4-13(10)20)22-14-23-21-7-24-14/h1-7H,20H2,(H,22,23)
InChIKeyKNWRGOVEHKLHGM-UHFFFAOYSA-N
MW370.79 g/mol
LogP5.20
Rot. Bonds3

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine

2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine (PubChem CID 118222194) has the molecular formula C15H10ClF3N4S and a molecular weight of 370.79 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
PubChem CID118222194
Molecular FormulaC15H10ClF3N4S
Molecular Weight370.79 g/mol
Exact Mass370.03
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2nncs2)cc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3N4S/c16-12-3-1-8(5-11(12)15(17,18)19)10-6-9(2-4-13(10)20)22-14-23-21-7-24-14/h1-7H,20H2,(H,22,23)
InChIKeyKNWRGOVEHKLHGM-UHFFFAOYSA-N
XLogP5.20
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.79
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 73295562
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 73295563
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 73295565
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-N-(1,3,4-thiadiazol-2-yl)cyclohexa-1,5-diene-1,4-diamine
CID 154197503
2-(4-chlorophenyl)-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 90035948
N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 118230854
N-[4-(4-chloro-3-methylphenyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 118230857
N-[4-[(4-chlorophenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 148587480

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine (CID 118222194) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine is Nc1ccc(Nc2nncs2)cc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine?
The InChIKey is KNWRGOVEHKLHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4S/c16-12-3-1-8(5-11(12)15(17,18)19)10-6-9(2-4-13(10)20)22-14-23-21-7-24-14/h1-7H,20H2,(H,22,23).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine?
2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine has a molecular weight of 370.79 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 118222194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).