N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine

C17H21F2NS — CID 81163687

IUPACN-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(F)c1)c1sc(C)cc1C
InChIInChI=1S/C17H21F2NS/c1-4-7-20-16(17-11(2)8-12(3)21-17)10-13-5-6-14(18)15(19)9-13/h5-6,8-9,16,20H,4,7,10H2,1-3H3
InChIKeyJCQVPRSJDXTGOP-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.93
Rot. Bonds6

About N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine

N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 81163687) has the molecular formula C17H21F2NS and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID81163687
Molecular FormulaC17H21F2NS
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(F)c1)c1sc(C)cc1C
InChIInChI=1S/C17H21F2NS/c1-4-7-20-16(17-11(2)8-12(3)21-17)10-13-5-6-14(18)15(19)9-13/h5-6,8-9,16,20H,4,7,10H2,1-3H3
InChIKeyJCQVPRSJDXTGOP-UHFFFAOYSA-N
XLogP4.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine
CID 81156314
2-(3,4-dimethylphenyl)-1-(3,5-dimethylthiophen-2-yl)-N-ethylethanamine
CID 81156303
N-[2-(3,4-difluorophenyl)-1-(4-ethylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105176082
N-[2-(2,5-dimethylphenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 81163554
N-[2-(3,4-difluorophenyl)-1-(5-methylfuran-3-yl)ethyl]propan-1-amine
CID 114821327
1-(3,5-dimethylthiophen-2-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 81156435
1-(3,5-dimethylthiophen-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 81156173
N-[2-(3,4-difluorophenyl)-1-(1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 82922563
N-[1-(2-chlorofuran-3-yl)-2-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 106687928
N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115818291
1-(3,5-dimethylthiophen-2-yl)-N-ethyl-2-(4-methoxyphenyl)ethanamine
CID 81156548
N-[1-(3-bromo-5-methylthiophen-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 65278683

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine (CID 81163687) is N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(F)c1)c1sc(C)cc1C.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is JCQVPRSJDXTGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NS/c1-4-7-20-16(17-11(2)8-12(3)21-17)10-13-5-6-14(18)15(19)9-13/h5-6,8-9,16,20H,4,7,10H2,1-3H3.
What are the key properties of N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 81163687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).