N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine

C13H11Cl3FNS — CID 107969347

IUPACN-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)ccc1Cl)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H11Cl3FNS/c1-2-18-12(9-6-11(15)19-13(9)16)8-5-7(17)3-4-10(8)14/h3-6,12,18H,2H2,1H3
InChIKeyNQUQDJZCCNTNTB-UHFFFAOYSA-N
MW338.66 g/mol
LogP5.55
Rot. Bonds4

About N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine

N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (PubChem CID 107969347) has the molecular formula C13H11Cl3FNS and a molecular weight of 338.66 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
PubChem CID107969347
Molecular FormulaC13H11Cl3FNS
Molecular Weight338.66 g/mol
Exact Mass336.97
IUPAC NameN-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)ccc1Cl)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H11Cl3FNS/c1-2-18-12(9-6-11(15)19-13(9)16)8-5-7(17)3-4-10(8)14/h3-6,12,18H,2H2,1H3
InChIKeyNQUQDJZCCNTNTB-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.66
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 43493036
N-[(2,5-dichloro-4-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107961285
N-[(2-bromophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 43493123
N-[(2,5-dichlorothiophen-3-yl)-naphthalen-1-ylmethyl]ethanamine
CID 43493136
N-[(2-chloro-5-fluorophenyl)-(3-chloro-2-methylphenyl)methyl]ethanamine
CID 107103191
N-[(2-chloro-5-fluorophenyl)-(2-ethylphenyl)methyl]ethanamine
CID 105396813
N-[(2-chloro-5-fluorophenyl)-(2-iodophenyl)methyl]ethanamine
CID 105397345
N-[(2-chloro-5-fluorophenyl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 105397113
N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105396957
N-[(5-chloro-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490182
N-[(2-chloro-5-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105396828
N-[(4-chloro-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490184

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (CID 107969347) is N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is CCNC(c1cc(F)ccc1Cl)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The InChIKey is NQUQDJZCCNTNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3FNS/c1-2-18-12(9-6-11(15)19-13(9)16)8-5-7(17)3-4-10(8)14/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine has a molecular weight of 338.66 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107969347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).