N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine

C13H20F3NOS — CID 80734065

IUPACN-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COC(C)C(F)(F)F)c(C)s1
InChIInChI=1S/C13H20F3NOS/c1-4-5-17-7-12-6-11(9(2)19-12)8-18-10(3)13(14,15)16/h6,10,17H,4-5,7-8H2,1-3H3
InChIKeyCRBVQEPTGXDTPB-UHFFFAOYSA-N
MW295.37 g/mol
LogP4.02
Rot. Bonds7

About N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine

N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 80734065) has the molecular formula C13H20F3NOS and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID80734065
Molecular FormulaC13H20F3NOS
Molecular Weight295.37 g/mol
Exact Mass295.12
IUPAC NameN-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COC(C)C(F)(F)F)c(C)s1
InChIInChI=1S/C13H20F3NOS/c1-4-5-17-7-12-6-11(9(2)19-12)8-18-10(3)13(14,15)16/h6,10,17H,4-5,7-8H2,1-3H3
InChIKeyCRBVQEPTGXDTPB-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 80734134
N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 82957315
N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80720806
N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 82006891
N-[[5-methyl-4-(propan-2-yloxymethyl)thiophen-2-yl]methyl]ethanamine
CID 80728940
N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80729235
N-[[4-[(2,5-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80722105
N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 102773778
N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 66276951
N-[[5-methyl-4-[(6-methyl-3-pyridinyl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 80729782
N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine
CID 80728121
N-[[5-methyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]thiophen-2-yl]methyl]propan-1-amine
CID 81067740

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine (CID 80734065) is N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(COC(C)C(F)(F)F)c(C)s1.
What is the InChIKey of N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is CRBVQEPTGXDTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NOS/c1-4-5-17-7-12-6-11(9(2)19-12)8-18-10(3)13(14,15)16/h6,10,17H,4-5,7-8H2,1-3H3.
What are the key properties of N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine?
N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 295.37 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80734065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).