4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine

C14H16ClF3N2S — CID 18316028

IUPAC4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCCCCC1CSC(Nc2ccc(Cl)c(C(F)(F)F)c2)=N1
InChIInChI=1S/C14H16ClF3N2S/c1-2-3-4-10-8-21-13(20-10)19-9-5-6-12(15)11(7-9)14(16,17)18/h5-7,10H,2-4,8H2,1H3,(H,19,20)
InChIKeyPYOZNRNVCHNTNE-UHFFFAOYSA-N
MW336.81 g/mol
LogP5.43
Rot. Bonds4

About 4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine

4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 18316028) has the molecular formula C14H16ClF3N2S and a molecular weight of 336.81 g/mol. Its IUPAC name is 4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID18316028
Molecular FormulaC14H16ClF3N2S
Molecular Weight336.81 g/mol
Exact Mass336.07
IUPAC Name4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCCCCC1CSC(Nc2ccc(Cl)c(C(F)(F)F)c2)=N1
InChIInChI=1S/C14H16ClF3N2S/c1-2-3-4-10-8-21-13(20-10)19-9-5-6-12(15)11(7-9)14(16,17)18/h5-7,10H,2-4,8H2,1H3,(H,19,20)
InChIKeyPYOZNRNVCHNTNE-UHFFFAOYSA-N
XLogP5.43
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.81
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of 4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine (CID 18316028) is 4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for 4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for 4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine is CCCCC1CSC(Nc2ccc(Cl)c(C(F)(F)F)c2)=N1.
What is the InChIKey of 4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is PYOZNRNVCHNTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2S/c1-2-3-4-10-8-21-13(20-10)19-9-5-6-12(15)11(7-9)14(16,17)18/h5-7,10H,2-4,8H2,1H3,(H,19,20).
What are the key properties of 4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 336.81 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 18316028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).