N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine

C13H20F3NOS — CID 82957315

IUPACN-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COCCC(F)(F)F)c(C)s1
InChIInChI=1S/C13H20F3NOS/c1-3-5-17-8-12-7-11(10(2)19-12)9-18-6-4-13(14,15)16/h7,17H,3-6,8-9H2,1-2H3
InChIKeyNVXMKHJDRMHBJY-UHFFFAOYSA-N
MW295.37 g/mol
LogP4.03
Rot. Bonds8

About N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine

N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 82957315) has the molecular formula C13H20F3NOS and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID82957315
Molecular FormulaC13H20F3NOS
Molecular Weight295.37 g/mol
Exact Mass295.12
IUPAC NameN-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COCCC(F)(F)F)c(C)s1
InChIInChI=1S/C13H20F3NOS/c1-3-5-17-8-12-7-11(10(2)19-12)9-18-6-4-13(14,15)16/h7,17H,3-6,8-9H2,1-2H3
InChIKeyNVXMKHJDRMHBJY-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.03
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-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 82006891
N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80729235
N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80734065
N-[[5-methyl-4-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80719848
N-[[5-methyl-4-(2-propoxyethoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 80734057
N-[[4-(ethoxymethyl)-5-methylthiophen-2-yl]methyl]ethanamine
CID 80728560
3-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine
CID 80729188
N-[[4-[[ethyl(methyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80727288
2-methyl-N-[[5-methyl-4-(2-propoxyethoxymethyl)thiophen-2-yl]methyl]propan-2-amine
CID 80733906
N-[[4-[(2,5-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80722105
N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 106668090
2-methyl-N-[[5-methyl-4-(pentoxymethyl)thiophen-2-yl]methyl]propan-2-amine
CID 80729172

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine (CID 82957315) is N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(COCCC(F)(F)F)c(C)s1.
What is the InChIKey of N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is NVXMKHJDRMHBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NOS/c1-3-5-17-8-12-7-11(10(2)19-12)9-18-6-4-13(14,15)16/h7,17H,3-6,8-9H2,1-2H3.
What are the key properties of N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 295.37 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 82957315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).