N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine

C13H11BrF4N2S — CID 114887785

IUPACN-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2c(F)cccc2Br)nc1C(F)(F)F
InChIInChI=1S/C13H11BrF4N2S/c1-2-19-6-9-11(13(16,17)18)20-12(21-9)10-7(14)4-3-5-8(10)15/h3-5,19H,2,6H2,1H3
InChIKeyKQVALCMKBFSGKB-UHFFFAOYSA-N
MW383.21 g/mol
LogP4.84
Rot. Bonds4

About N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine

N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 114887785) has the molecular formula C13H11BrF4N2S and a molecular weight of 383.21 g/mol. Its IUPAC name is N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID114887785
Molecular FormulaC13H11BrF4N2S
Molecular Weight383.21 g/mol
Exact Mass381.98
IUPAC NameN-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2c(F)cccc2Br)nc1C(F)(F)F
InChIInChI=1S/C13H11BrF4N2S/c1-2-19-6-9-11(13(16,17)18)20-12(21-9)10-7(14)4-3-5-8(10)15/h3-5,19H,2,6H2,1H3
InChIKeyKQVALCMKBFSGKB-UHFFFAOYSA-N
XLogP4.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107932029
N-[[2-(2-bromo-6-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114887805
N-[[2-(2-bromo-6-fluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 114887802
1-[2-(2-bromo-6-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114887813
N-[[4-ethyl-2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 113459625
N-[[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62403555
N-[[2-(5-bromothiophen-2-yl)-4-tert-butyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114362567
1-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114887585
N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82800759
1-[2-(3-bromo-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 107915426
1-[4-tert-butyl-2-(2-chloro-6-fluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362415
N-[[4-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841335

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine (CID 114887785) is N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(-c2c(F)cccc2Br)nc1C(F)(F)F.
What is the InChIKey of N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is KQVALCMKBFSGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF4N2S/c1-2-19-6-9-11(13(16,17)18)20-12(21-9)10-7(14)4-3-5-8(10)15/h3-5,19H,2,6H2,1H3.
What are the key properties of N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 383.21 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-bromo-6-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 114887785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).