N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine

C12H19F2NOS — CID 82006891

IUPACN-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COCC(F)F)c(C)s1
InChIInChI=1S/C12H19F2NOS/c1-3-4-15-6-11-5-10(9(2)17-11)7-16-8-12(13)14/h5,12,15H,3-4,6-8H2,1-2H3
InChIKeyRZRGWOQJVSZGKS-UHFFFAOYSA-N
MW263.35 g/mol
LogP3.34
Rot. Bonds8

About N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine

N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine (PubChem CID 82006891) has the molecular formula C12H19F2NOS and a molecular weight of 263.35 g/mol. Its IUPAC name is N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
PubChem CID82006891
Molecular FormulaC12H19F2NOS
Molecular Weight263.35 g/mol
Exact Mass263.12
IUPAC NameN-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COCC(F)F)c(C)s1
InChIInChI=1S/C12H19F2NOS/c1-3-4-15-6-11-5-10(9(2)17-11)7-16-8-12(13)14/h5,12,15H,3-4,6-8H2,1-2H3
InChIKeyRZRGWOQJVSZGKS-UHFFFAOYSA-N
XLogP3.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 53.34
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-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 82957315
N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80729235
[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methanamine
CID 82006292
N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80734065
N-[[2-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-1-amine
CID 82006882
N-[[5-methyl-4-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80719848
N-[[4-(ethoxymethyl)-5-methylthiophen-2-yl]methyl]ethanamine
CID 80728560
N-[[5-methyl-4-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80720806
N-[[4-[(2,5-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80722105
N-[[5-methyl-4-(2-propoxyethoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 80734057
N-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 81342343
N-[[5-methyl-4-[(6-methyl-3-pyridinyl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 80729782

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine (CID 82006891) is N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(COCC(F)F)c(C)s1.
What is the InChIKey of N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine?
The InChIKey is RZRGWOQJVSZGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NOS/c1-3-4-15-6-11-5-10(9(2)17-11)7-16-8-12(13)14/h5,12,15H,3-4,6-8H2,1-2H3.
What are the key properties of N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine?
N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine has a molecular weight of 263.35 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 82006891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).