N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine

C13H9ClF5NS — CID 80529121

IUPACN-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
SMILESCCNC(c1sccc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H9ClF5NS/c1-2-20-12(13-5(14)3-4-21-13)6-7(15)9(17)11(19)10(18)8(6)16/h3-4,12,20H,2H2,1H3
InChIKeyQPMXZAFWSVIFMM-UHFFFAOYSA-N
MW341.73 g/mol
LogP4.80
Rot. Bonds4

About N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine

N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine (PubChem CID 80529121) has the molecular formula C13H9ClF5NS and a molecular weight of 341.73 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
PubChem CID80529121
Molecular FormulaC13H9ClF5NS
Molecular Weight341.73 g/mol
Exact Mass341.01
IUPAC NameN-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
SMILESCCNC(c1sccc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H9ClF5NS/c1-2-20-12(13-5(14)3-4-21-13)6-7(15)9(17)11(19)10(18)8(6)16/h3-4,12,20H,2H2,1H3
InChIKeyQPMXZAFWSVIFMM-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine
CID 107515360
N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
CID 114559088
N-[(3-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 80529030
N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 80529029
N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine
CID 80644379
N-[(3-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 80529223
N-[(2-bromo-5-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
CID 80528998
N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
CID 102841738
N-[(3-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 80528946
N-[(3-chlorothiophen-2-yl)-(1,3-thiazol-4-yl)methyl]ethanamine
CID 107360030
N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 80645044
N-[(3-chlorothiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine
CID 107947216

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine (CID 80529121) is N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine is CCNC(c1sccc1Cl)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The InChIKey is QPMXZAFWSVIFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF5NS/c1-2-20-12(13-5(14)3-4-21-13)6-7(15)9(17)11(19)10(18)8(6)16/h3-4,12,20H,2H2,1H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine has a molecular weight of 341.73 g/mol, XLogP of 4.80, 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)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine is sourced from PubChem (CID 80529121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).