N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine

C18H17F2NS — CID 166343544

IUPACN-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine
SMILESCC(N[C@H](C)c1csc2ccccc12)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2NS/c1-11(13-7-8-16(19)17(20)9-13)21-12(2)15-10-22-18-6-4-3-5-14(15)18/h3-12,21H,1-2H3/t11?,12-/m1/s1
InChIKeyPZOSMDATPHSHGU-PIJUOVFKSA-N
MW317.40 g/mol
LogP5.59
Rot. Bonds4

About N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine

N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine (PubChem CID 166343544) has the molecular formula C18H17F2NS and a molecular weight of 317.40 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine
PubChem CID166343544
Molecular FormulaC18H17F2NS
Molecular Weight317.40 g/mol
Exact Mass317.10
IUPAC NameN-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine
SMILESCC(N[C@H](C)c1csc2ccccc12)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2NS/c1-11(13-7-8-16(19)17(20)9-13)21-12(2)15-10-22-18-6-4-3-5-14(15)18/h3-12,21H,1-2H3/t11?,12-/m1/s1
InChIKeyPZOSMDATPHSHGU-PIJUOVFKSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.40
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene
CID 63440195
N-[1-(2-chlorophenyl)ethyl]-1-(3,4-difluorophenyl)ethanamine
CID 43080283
1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
CID 107998605
(1R)-N-[1-(3,4-difluorophenyl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81368634
1-(3,4-difluorophenyl)-N-[1-(2,4-dimethylphenyl)ethyl]ethanamine
CID 43680989
[1-benzothiophen-3-yl-(3-fluoro-4-methoxyphenyl)methyl]hydrazine
CID 105303991
4-[1-[1-(3,4-difluorophenyl)ethylamino]ethyl]phenol
CID 43680984
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutan-2-amine
CID 43131289
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 43722970
[2-(1-benzothiophen-3-yl)-1-(3,4-difluorophenyl)ethyl]hydrazine
CID 105197098
(1S)-N-[1-(3,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81367859
1-(3-chloro-4-fluorophenyl)-N-[1-(2-chlorophenyl)ethyl]ethanamine
CID 43110891

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine?
The IUPAC name of N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine (CID 166343544) is N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine.
What is the SMILES notation for N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine?
The canonical SMILES for N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine is CC(N[C@H](C)c1csc2ccccc12)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine?
The InChIKey is PZOSMDATPHSHGU-PIJUOVFKSA-N. The full InChI is InChI=1S/C18H17F2NS/c1-11(13-7-8-16(19)17(20)9-13)21-12(2)15-10-22-18-6-4-3-5-14(15)18/h3-12,21H,1-2H3/t11?,12-/m1/s1.
What are the key properties of N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine?
N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine has a molecular weight of 317.40 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-1-(3,4-difluorophenyl)ethanamine is sourced from PubChem (CID 166343544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).