N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine

C15H17ClFNOS — CID 116690376

IUPACN-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(COc2cccc(Cl)c2F)c(C)s1
InChIInChI=1S/C15H17ClFNOS/c1-3-18-8-12-7-11(10(2)20-12)9-19-14-6-4-5-13(16)15(14)17/h4-7,18H,3,8-9H2,1-2H3
InChIKeyOPCWESYSFPXLAD-UHFFFAOYSA-N
MW313.82 g/mol
LogP4.54
Rot. Bonds6

About N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine

N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine (PubChem CID 116690376) has the molecular formula C15H17ClFNOS and a molecular weight of 313.82 g/mol. Its IUPAC name is N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
PubChem CID116690376
Molecular FormulaC15H17ClFNOS
Molecular Weight313.82 g/mol
Exact Mass313.07
IUPAC NameN-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(COc2cccc(Cl)c2F)c(C)s1
InChIInChI=1S/C15H17ClFNOS/c1-3-18-8-12-7-11(10(2)20-12)9-19-14-6-4-5-13(16)15(14)17/h4-7,18H,3,8-9H2,1-2H3
InChIKeyOPCWESYSFPXLAD-UHFFFAOYSA-N
XLogP4.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[4-[(2-methoxyphenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
CID 80729822
N-[[5-methyl-4-[(2-prop-2-enylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine
CID 80721945
N-[[5-methyl-4-[(4-methylphenoxy)methyl]thiophen-2-yl]methyl]ethanamine
CID 80728494
N-[[4-[(2-fluoro-3-methylphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 107661295
N-[[4-[(2,5-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80722105
N-[[4-(ethoxymethyl)-5-methylthiophen-2-yl]methyl]ethanamine
CID 80728560
N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80723571
N-[[5-[(2,3-dichlorophenoxy)methyl]thiophen-2-yl]methyl]ethanamine
CID 107558332
N-[[2-chloro-6-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 114319014
N-[[5-methyl-4-(propan-2-yloxymethyl)thiophen-2-yl]methyl]ethanamine
CID 80728940
N-[[2-chloro-6-(3-chloro-2-fluorophenoxy)phenyl]methyl]ethanamine
CID 116689563
1-[4-[(2,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
CID 80729282

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine (CID 116690376) is N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine is CCNCc1cc(COc2cccc(Cl)c2F)c(C)s1.
What is the InChIKey of N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine?
The InChIKey is OPCWESYSFPXLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNOS/c1-3-18-8-12-7-11(10(2)20-12)9-19-14-6-4-5-13(16)15(14)17/h4-7,18H,3,8-9H2,1-2H3.
What are the key properties of N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine?
N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine has a molecular weight of 313.82 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 116690376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).