N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine

C13H12ClF2NS — CID 80644379

IUPACN-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)ccc1F)c1sccc1Cl
InChIInChI=1S/C13H12ClF2NS/c1-2-17-12(13-10(14)5-6-18-13)9-7-8(15)3-4-11(9)16/h3-7,12,17H,2H2,1H3
InChIKeyTUKDXVHEYPRMFN-UHFFFAOYSA-N
MW287.76 g/mol
LogP4.38
Rot. Bonds4

About N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine

N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine (PubChem CID 80644379) has the molecular formula C13H12ClF2NS and a molecular weight of 287.76 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine
PubChem CID80644379
Molecular FormulaC13H12ClF2NS
Molecular Weight287.76 g/mol
Exact Mass287.03
IUPAC NameN-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)ccc1F)c1sccc1Cl
InChIInChI=1S/C13H12ClF2NS/c1-2-17-12(13-10(14)5-6-18-13)9-7-8(15)3-4-11(9)16/h3-7,12,17H,2H2,1H3
InChIKeyTUKDXVHEYPRMFN-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-[(2-bromo-5-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
CID 80528998
N-[(2-chloro-5-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105396828
N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 80529029
N-[(5-chloro-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490182
N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 80535170
N-[(3-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 80529223
N-[(3-chlorothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine
CID 107515360
N-[(4-chloro-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490184
N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
CID 80529121
N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 80645045
N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 80645044
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 80529364

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine (CID 80644379) is N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine is CCNC(c1cc(F)ccc1F)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine?
The InChIKey is TUKDXVHEYPRMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NS/c1-2-17-12(13-10(14)5-6-18-13)9-7-8(15)3-4-11(9)16/h3-7,12,17H,2H2,1H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine?
N-[(3-chlorothiophen-2-yl)-(2,5-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)-(2,5-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 80644379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).