N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine

C15H17BrF2N2S — CID 107539855

IUPACN-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nc(-c2ccc(F)c(F)c2Br)sc1CNC(C)(C)C
InChIInChI=1S/C15H17BrF2N2S/c1-8-11(7-19-15(2,3)4)21-14(20-8)9-5-6-10(17)13(18)12(9)16/h5-6,19H,7H2,1-4H3
InChIKeyNVENYBCXQXAHRU-UHFFFAOYSA-N
MW375.28 g/mol
LogP5.05
Rot. Bonds3

About N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine

N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine (PubChem CID 107539855) has the molecular formula C15H17BrF2N2S and a molecular weight of 375.28 g/mol. Its IUPAC name is N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
PubChem CID107539855
Molecular FormulaC15H17BrF2N2S
Molecular Weight375.28 g/mol
Exact Mass374.03
IUPAC NameN-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nc(-c2ccc(F)c(F)c2Br)sc1CNC(C)(C)C
InChIInChI=1S/C15H17BrF2N2S/c1-8-11(7-19-15(2,3)4)21-14(20-8)9-5-6-10(17)13(18)12(9)16/h5-6,19H,7H2,1-4H3
InChIKeyNVENYBCXQXAHRU-UHFFFAOYSA-N
XLogP5.05
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.28
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 107539851
N-[[2-(2-bromo-3,4-difluorophenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine
CID 107540920
[4-methyl-2-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]methanamine
CID 107935513
N-[[2-(5-bromo-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114895360
N-[[2-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 66065930
N-[[2-(2-fluorophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 114364657
1-[2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82193718
N-[[2-(2-fluoro-5-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 107932011
2-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-4-methyl-1,3-thiazole
CID 116885355
2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 107537468
N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82800759
N-[[2-(2-fluoro-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 107111775

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine (CID 107539855) is N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine is Cc1nc(-c2ccc(F)c(F)c2Br)sc1CNC(C)(C)C.
What is the InChIKey of N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is NVENYBCXQXAHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2N2S/c1-8-11(7-19-15(2,3)4)21-14(20-8)9-5-6-10(17)13(18)12(9)16/h5-6,19H,7H2,1-4H3.
What are the key properties of N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine?
N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 375.28 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-bromo-3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107539855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).