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

C17H21BrFNS — CID 105015390

IUPACN-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)cc(Br)c1)c1cc(C)c(C)s1
InChIInChI=1S/C17H21BrFNS/c1-4-5-20-16(17-6-11(2)12(3)21-17)9-13-7-14(18)10-15(19)8-13/h6-8,10,16,20H,4-5,9H2,1-3H3
InChIKeyIRVNKKSQKRMRRK-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.55
Rot. Bonds6

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

N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 105015390) has the molecular formula C17H21BrFNS and a molecular weight of 370.33 g/mol. Its IUPAC name is N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID105015390
Molecular FormulaC17H21BrFNS
Molecular Weight370.33 g/mol
Exact Mass369.06
IUPAC NameN-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)cc(Br)c1)c1cc(C)c(C)s1
InChIInChI=1S/C17H21BrFNS/c1-4-5-20-16(17-6-11(2)12(3)21-17)9-13-7-14(18)10-15(19)8-13/h6-8,10,16,20H,4-5,9H2,1-3H3
InChIKeyIRVNKKSQKRMRRK-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-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115818291
2-(3,5-difluorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 105412321
N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115840336
N-[2-(3-bromo-5-fluorophenyl)-1-(furan-2-yl)ethyl]propan-1-amine
CID 79709374
N-[2-(3-bromo-5-fluorophenyl)-1-(6-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 79699836
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine
CID 105036582
N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
CID 115531001
N-[2-(3-bromo-5-fluorophenyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 105015509
1-(3-bromo-5-fluorophenyl)-4-methyl-N-propylpentan-2-amine
CID 79709200
N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 107969351
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105050942
N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 106867157

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine (CID 105015390) is N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(F)cc(Br)c1)c1cc(C)c(C)s1.
What is the InChIKey of N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is IRVNKKSQKRMRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNS/c1-4-5-20-16(17-6-11(2)12(3)21-17)9-13-7-14(18)10-15(19)8-13/h6-8,10,16,20H,4-5,9H2,1-3H3.
What are the key properties of N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
N-[2-(3-bromo-5-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-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105015390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).