N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C13H21F3N2OS — CID 116730815

IUPACN-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(C(OC)C(C)C)nc1C(F)(F)F
InChIInChI=1S/C13H21F3N2OS/c1-5-6-17-7-9-11(13(14,15)16)18-12(20-9)10(19-4)8(2)3/h8,10,17H,5-7H2,1-4H3
InChIKeyFJBCNISOWKQVQD-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.01
Rot. Bonds7

About N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 116730815) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID116730815
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC NameN-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(C(OC)C(C)C)nc1C(F)(F)F
InChIInChI=1S/C13H21F3N2OS/c1-5-6-17-7-9-11(13(14,15)16)18-12(20-9)10(19-4)8(2)3/h8,10,17H,5-7H2,1-4H3
InChIKeyFJBCNISOWKQVQD-UHFFFAOYSA-N
XLogP4.01
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 116730817
N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 116730847
N-[[2-[cyclopropyl(ethoxy)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 116730811
N-[[4-tert-butyl-2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114362860
N-[[2-(1-ethoxy-2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114364038
N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 62403726
N-[[4-tert-butyl-2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114362715
N-[[2-(2-methoxybutan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365238
N-[[4-cyclopropyl-2-(1-ethoxy-2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367391
N-[[2-(1-methoxy-2-methylpropyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 116730581
4-propan-2-yl-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 114365185
N-[[2-(1-ethoxyethyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 113459642

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 116730815) is N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(C(OC)C(C)C)nc1C(F)(F)F.
What is the InChIKey of N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is FJBCNISOWKQVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-5-6-17-7-9-11(13(14,15)16)18-12(20-9)10(19-4)8(2)3/h8,10,17H,5-7H2,1-4H3.
What are the key properties of N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 310.39 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 116730815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).