butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine

C18H26ClF3N2S — CID 142006990

IUPACbutane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCCC(C)C1CSC(Nc2ccc(Cl)c(C(F)(F)F)c2)=N1.CCCC
InChIInChI=1S/C14H16ClF3N2S.C4H10/c1-3-8(2)12-7-21-13(20-12)19-9-4-5-11(15)10(6-9)14(16,17)18;1-3-4-2/h4-6,8,12H,3,7H2,1-2H3,(H,19,20);3-4H2,1-2H3
InChIKeyCTSXBOAWZSDCLD-UHFFFAOYSA-N
MW394.93 g/mol
LogP7.09
Rot. Bonds4

About butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine

butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 142006990) has the molecular formula C18H26ClF3N2S and a molecular weight of 394.93 g/mol. Its IUPAC name is butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Namebutane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID142006990
Molecular FormulaC18H26ClF3N2S
Molecular Weight394.93 g/mol
Exact Mass394.15
IUPAC Namebutane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCCC(C)C1CSC(Nc2ccc(Cl)c(C(F)(F)F)c2)=N1.CCCC
InChIInChI=1S/C14H16ClF3N2S.C4H10/c1-3-8(2)12-7-21-13(20-12)19-9-4-5-11(15)10(6-9)14(16,17)18;1-3-4-2/h4-6,8,12H,3,7H2,1-2H3,(H,19,20);3-4H2,1-2H3
InChIKeyCTSXBOAWZSDCLD-UHFFFAOYSA-N
XLogP7.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine (CID 142006990) is butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine is CCC(C)C1CSC(Nc2ccc(Cl)c(C(F)(F)F)c2)=N1.CCCC.
What is the InChIKey of butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is CTSXBOAWZSDCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2S.C4H10/c1-3-8(2)12-7-21-13(20-12)19-9-4-5-11(15)10(6-9)14(16,17)18;1-3-4-2/h4-6,8,12H,3,7H2,1-2H3,(H,19,20);3-4H2,1-2H3.
What are the key properties of butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 394.93 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-butan-2-yl-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 142006990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).