1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine

C13H13ClFNOS — CID 107559178

IUPAC1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
SMILESCNCc1ccc(COc2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C13H13ClFNOS/c1-16-7-10-3-4-11(18-10)8-17-9-2-5-12(14)13(15)6-9/h2-6,16H,7-8H2,1H3
InChIKeyZPANSSVOFWXSEU-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.84
Rot. Bonds5

About 1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine

1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine (PubChem CID 107559178) has the molecular formula C13H13ClFNOS and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
PubChem CID107559178
Molecular FormulaC13H13ClFNOS
Molecular Weight285.77 g/mol
Exact Mass285.04
IUPAC Name1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
SMILESCNCc1ccc(COc2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C13H13ClFNOS/c1-16-7-10-3-4-11(18-10)8-17-9-2-5-12(14)13(15)6-9/h2-6,16H,7-8H2,1H3
InChIKeyZPANSSVOFWXSEU-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 82727211
1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107558758
1-[5-[(3,5-dimethoxyphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107558294
1-[5-(4-chloro-3-fluorophenyl)thiophen-2-yl]-N-methylmethanamine
CID 61470195
5-[(4-chloro-3-fluorophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 82716920
1-[5-[(4-bromo-3,5-dimethylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107726394
1-[5-[(4-chloro-3-fluorophenyl)methoxy]-2-pyridinyl]-N-methylmethanamine
CID 107879633
[4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 82727142
N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 82727587
1-[5-[(5-bromo-3-pyridinyl)oxymethyl]thiophen-2-yl]-N-methylmethanamine
CID 107558966
magnesium;1-chloro-2-fluoro-4-(phenylmethoxy)benzene;bromide
CID 91656484
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine (CID 107559178) is 1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine is CNCc1ccc(COc2ccc(Cl)c(F)c2)s1.
What is the InChIKey of 1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine?
The InChIKey is ZPANSSVOFWXSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNOS/c1-16-7-10-3-4-11(18-10)8-17-9-2-5-12(14)13(15)6-9/h2-6,16H,7-8H2,1H3.
What are the key properties of 1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine?
1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine has a molecular weight of 285.77 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 107559178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).