tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate

C16H16BrF3N2O2S — CID 145209166

IUPACtert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc(Cc2ccc(Br)cc2)nc1C(F)(F)F
InChIInChI=1S/C16H16BrF3N2O2S/c1-15(2,3)24-14(23)22-13-12(16(18,19)20)21-11(25-13)8-9-4-6-10(17)7-5-9/h4-7H,8H2,1-3H3,(H,22,23)
InChIKeyAJHKXVKGMAYHTL-UHFFFAOYSA-N
MW437.28 g/mol
LogP5.86
Rot. Bonds3

About tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate (PubChem CID 145209166) has the molecular formula C16H16BrF3N2O2S and a molecular weight of 437.28 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate
PubChem CID145209166
Molecular FormulaC16H16BrF3N2O2S
Molecular Weight437.28 g/mol
Exact Mass436.01
IUPAC Nametert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc(Cc2ccc(Br)cc2)nc1C(F)(F)F
InChIInChI=1S/C16H16BrF3N2O2S/c1-15(2,3)24-14(23)22-13-12(16(18,19)20)21-11(25-13)8-9-4-6-10(17)7-5-9/h4-7H,8H2,1-3H3,(H,22,23)
InChIKeyAJHKXVKGMAYHTL-UHFFFAOYSA-N
XLogP5.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.28
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-[(3-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-oxazol-2-yl]carbamate
CID 153419377
tert-butyl N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 86586329
tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate
CID 123215656
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid
CID 46941677
tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 118545134
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 58182201
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid
CID 144595105
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
tert-butyl N-[3-[(4-bromophenyl)methyl]cyclobutyl]carbamate
CID 167738140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate (CID 145209166) is tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1sc(Cc2ccc(Br)cc2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate?
The InChIKey is AJHKXVKGMAYHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2O2S/c1-15(2,3)24-14(23)22-13-12(16(18,19)20)21-11(25-13)8-9-4-6-10(17)7-5-9/h4-7H,8H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate?
tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate has a molecular weight of 437.28 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 145209166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).