N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine

C13H12ClF2NS — CID 80529029

IUPACN-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1)c1sccc1Cl
InChIInChI=1S/C13H12ClF2NS/c1-2-17-12(13-9(14)5-6-18-13)8-3-4-10(15)11(16)7-8/h3-7,12,17H,2H2,1H3
InChIKeyITKIFHJKBCMWLN-UHFFFAOYSA-N
MW287.76 g/mol
LogP4.38
Rot. Bonds4

About N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine

N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine (PubChem CID 80529029) has the molecular formula C13H12ClF2NS and a molecular weight of 287.76 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine
PubChem CID80529029
Molecular FormulaC13H12ClF2NS
Molecular Weight287.76 g/mol
Exact Mass287.03
IUPAC NameN-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1)c1sccc1Cl
InChIInChI=1S/C13H12ClF2NS/c1-2-17-12(13-9(14)5-6-18-13)8-3-4-10(15)11(16)7-8/h3-7,12,17H,2H2,1H3
InChIKeyITKIFHJKBCMWLN-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 80529223
N-[(4-chlorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43488972
N-[(3-chlorothiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 80528896
N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine
CID 80644379
N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
CID 80529121
N-[(3-chlorothiophen-2-yl)-(2-methyl-4-pyridinyl)methyl]ethanamine
CID 107361874
N-[(3-chlorothiophen-2-yl)-(3-propylphenyl)methyl]ethanamine
CID 105050526
N-[(3-chlorothiophen-2-yl)-(3-methoxyphenyl)methyl]ethanamine
CID 80529194
N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine
CID 80528916
N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine
CID 115853483
N-[(3-chlorothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 115854136
N-[(3-bromothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 79746478

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine (CID 80529029) is N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine is CCNC(c1ccc(F)c(F)c1)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine?
The InChIKey is ITKIFHJKBCMWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NS/c1-2-17-12(13-9(14)5-6-18-13)8-3-4-10(15)11(16)7-8/h3-7,12,17H,2H2,1H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine?
N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine has a molecular weight of 287.76 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 80529029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).