1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine

C13H12ClF2NOS — CID 107476237

IUPAC1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(OC)cs1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NOS/c1-17-13(12-3-7(18-2)6-19-12)8-4-10(15)11(16)5-9(8)14/h3-6,13,17H,1-2H3
InChIKeyMBTHCQKZKGYASE-UHFFFAOYSA-N
MW303.76 g/mol
LogP4.00
Rot. Bonds4

About 1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine

1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine (PubChem CID 107476237) has the molecular formula C13H12ClF2NOS and a molecular weight of 303.76 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
PubChem CID107476237
Molecular FormulaC13H12ClF2NOS
Molecular Weight303.76 g/mol
Exact Mass303.03
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(OC)cs1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NOS/c1-17-13(12-3-7(18-2)6-19-12)8-4-10(15)11(16)5-9(8)14/h3-6,13,17H,1-2H3
InChIKeyMBTHCQKZKGYASE-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorothiophen-2-yl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
CID 81122131
1-(4-methoxythiophen-2-yl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine
CID 81126484
1-(4-bromothiophen-3-yl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
CID 105010987
1-(4-chloro-3-methoxyphenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
CID 105007159
1-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
CID 81121817
1-(3-fluoro-5-methylphenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
CID 105016633
1-(4-methoxythiophen-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 81126757
1-(4-methoxy-3,5-dimethylphenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
CID 83056844
1-(2-bromo-4-ethoxyphenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
CID 81121867
(2-chloro-5-fluorophenyl)-(4-methoxythiophen-2-yl)methanamine
CID 105397471
[(2,6-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]hydrazine
CID 105308168
N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81122126

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine (CID 107476237) is 1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine is CNC(c1cc(OC)cs1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine?
The InChIKey is MBTHCQKZKGYASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NOS/c1-17-13(12-3-7(18-2)6-19-12)8-4-10(15)11(16)5-9(8)14/h3-6,13,17H,1-2H3.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine?
1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine has a molecular weight of 303.76 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 107476237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).