N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine

C17H22FNS — CID 81156314

IUPACN-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1)c1sc(C)cc1C
InChIInChI=1S/C17H22FNS/c1-4-8-19-16(17-12(2)9-13(3)20-17)11-14-6-5-7-15(18)10-14/h5-7,9-10,16,19H,4,8,11H2,1-3H3
InChIKeyCBWKYHBVBCXBEB-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.79
Rot. Bonds6

About N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine

N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine (PubChem CID 81156314) has the molecular formula C17H22FNS and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine
PubChem CID81156314
Molecular FormulaC17H22FNS
Molecular Weight291.44 g/mol
Exact Mass291.15
IUPAC NameN-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1)c1sc(C)cc1C
InChIInChI=1S/C17H22FNS/c1-4-8-19-16(17-12(2)9-13(3)20-17)11-14-6-5-7-15(18)10-14/h5-7,9-10,16,19H,4,8,11H2,1-3H3
InChIKeyCBWKYHBVBCXBEB-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 81163687
N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine
CID 65306968
N-[1-(3-bromo-5-methylthiophen-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 65278683
N-[1-(2,6-dichlorophenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine
CID 63528797
N-[2-(3-fluorophenyl)-1-(5-methylfuran-2-yl)ethyl]propan-1-amine
CID 54980002
N-[2-(2,5-dimethylphenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 81163554
2-(3,4-dimethylphenyl)-1-(3,5-dimethylthiophen-2-yl)-N-ethylethanamine
CID 81156303
1-(3,5-dimethylthiophen-2-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 81156435
N-[2-(3-fluorophenyl)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 43494996
N-[1-(4-chloro-2-fluorophenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine
CID 63418437
1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 81156173
1-(3,5-dimethylthiophen-2-yl)-N-methyl-2-(3-methylphenyl)ethanamine
CID 81155614

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine (CID 81156314) is N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1cccc(F)c1)c1sc(C)cc1C.
What is the InChIKey of N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is CBWKYHBVBCXBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNS/c1-4-8-19-16(17-12(2)9-13(3)20-17)11-14-6-5-7-15(18)10-14/h5-7,9-10,16,19H,4,8,11H2,1-3H3.
What are the key properties of N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine?
N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 81156314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).