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

C14H16BrF3N2S — CID 64855151

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)CC1CSC(Nc2ccc(Br)c(C(F)(F)F)c2)=N1
InChIInChI=1S/C14H16BrF3N2S/c1-8(2)5-10-7-21-13(20-10)19-9-3-4-12(15)11(6-9)14(16,17)18/h3-4,6,8,10H,5,7H2,1-2H3,(H,19,20)
InChIKeySNNJSDRCIKADJR-UHFFFAOYSA-N
MW381.26 g/mol
LogP5.40
Rot. Bonds3

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

N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 64855151) has the molecular formula C14H16BrF3N2S and a molecular weight of 381.26 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID64855151
Molecular FormulaC14H16BrF3N2S
Molecular Weight381.26 g/mol
Exact Mass380.02
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)CC1CSC(Nc2ccc(Br)c(C(F)(F)F)c2)=N1
InChIInChI=1S/C14H16BrF3N2S/c1-8(2)5-10-7-21-13(20-10)19-9-3-4-12(15)11(6-9)14(16,17)18/h3-4,6,8,10H,5,7H2,1-2H3,(H,19,20)
InChIKeySNNJSDRCIKADJR-UHFFFAOYSA-N
XLogP5.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 64855151) is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine is CC(C)CC1CSC(Nc2ccc(Br)c(C(F)(F)F)c2)=N1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is SNNJSDRCIKADJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2S/c1-8(2)5-10-7-21-13(20-10)19-9-3-4-12(15)11(6-9)14(16,17)18/h3-4,6,8,10H,5,7H2,1-2H3,(H,19,20).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine?
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 381.26 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 64855151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).