N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine

C16H11ClF3N3S — CID 73295563

IUPACN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cc(Cc2ccc(Nc3nncs3)cc2)ccc1Cl
InChIInChI=1S/C16H11ClF3N3S/c17-14-6-3-11(8-13(14)16(18,19)20)7-10-1-4-12(5-2-10)22-15-23-21-9-24-15/h1-6,8-9H,7H2,(H,22,23)
InChIKeySKFKQHGEQGJBPF-UHFFFAOYSA-N
MW369.80 g/mol
LogP5.54
Rot. Bonds4

About N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 73295563) has the molecular formula C16H11ClF3N3S and a molecular weight of 369.80 g/mol. Its IUPAC name is N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID73295563
Molecular FormulaC16H11ClF3N3S
Molecular Weight369.80 g/mol
Exact Mass369.03
IUPAC NameN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cc(Cc2ccc(Nc3nncs3)cc2)ccc1Cl
InChIInChI=1S/C16H11ClF3N3S/c17-14-6-3-11(8-13(14)16(18,19)20)7-10-1-4-12(5-2-10)22-15-23-21-9-24-15/h1-6,8-9H,7H2,(H,22,23)
InChIKeySKFKQHGEQGJBPF-UHFFFAOYSA-N
XLogP5.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.80
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 70167734
1-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 73295562
[4-Chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 73295564
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 73295565
2-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 118222194
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 150376260
4-[4-[(4-chloro-3-methylphenyl)-difluoromethyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 157572254
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 2453656
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2495489
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3593517
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 5114933
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 7754429

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine (CID 73295563) is N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1cc(Cc2ccc(Nc3nncs3)cc2)ccc1Cl.
What is the InChIKey of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is SKFKQHGEQGJBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3S/c17-14-6-3-11(8-13(14)16(18,19)20)7-10-1-4-12(5-2-10)22-15-23-21-9-24-15/h1-6,8-9H,7H2,(H,22,23).
What are the key properties of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine?
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 369.80 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 73295563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).