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

C17H21BrFNS — CID 115818291

IUPACN-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Br)c1)c1cc(C)c(C)s1
InChIInChI=1S/C17H21BrFNS/c1-4-7-20-16(17-8-11(2)12(3)21-17)10-13-5-6-15(19)14(18)9-13/h5-6,8-9,16,20H,4,7,10H2,1-3H3
InChIKeyDJRJRDDVYYPZHQ-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.55
Rot. Bonds6

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

N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 115818291) has the molecular formula C17H21BrFNS and a molecular weight of 370.33 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID115818291
Molecular FormulaC17H21BrFNS
Molecular Weight370.33 g/mol
Exact Mass369.06
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Br)c1)c1cc(C)c(C)s1
InChIInChI=1S/C17H21BrFNS/c1-4-7-20-16(17-8-11(2)12(3)21-17)10-13-5-6-15(19)14(18)9-13/h5-6,8-9,16,20H,4,7,10H2,1-3H3
InChIKeyDJRJRDDVYYPZHQ-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 105015390
N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-5-yl)ethyl]propan-1-amine
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N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine
CID 107892569
N-[2-(3-bromo-4-fluorophenyl)-1-(3-methylfuran-2-yl)ethyl]propan-1-amine
CID 104805826
N-[2-(3-bromo-4-fluorophenyl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414506
N-[1-(5-chloro-4-methylthiophen-2-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 102764061
N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 102803108
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 102828787
N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
CID 105111380
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106944791
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103053247
N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115840336

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine (CID 115818291) is N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Br)c1)c1cc(C)c(C)s1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is DJRJRDDVYYPZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNS/c1-4-7-20-16(17-8-11(2)12(3)21-17)10-13-5-6-15(19)14(18)9-13/h5-6,8-9,16,20H,4,7,10H2,1-3H3.
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 370.33 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115818291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).