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

C15H15Br3FNS — CID 105020320

IUPACN-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1Br)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H15Br3FNS/c1-2-6-20-12(13-8-10(16)15(18)21-13)7-9-4-3-5-11(19)14(9)17/h3-5,8,12,20H,2,6-7H2,1H3
InChIKeyBLKHLGACQGRFAR-UHFFFAOYSA-N
MW500.07 g/mol
LogP6.46
Rot. Bonds6

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

N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 105020320) has the molecular formula C15H15Br3FNS and a molecular weight of 500.07 g/mol. Its IUPAC name is N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
PubChem CID105020320
Molecular FormulaC15H15Br3FNS
Molecular Weight500.07 g/mol
Exact Mass496.85
IUPAC NameN-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1Br)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H15Br3FNS/c1-2-6-20-12(13-8-10(16)15(18)21-13)7-9-4-3-5-11(19)14(9)17/h3-5,8,12,20H,2,6-7H2,1H3
InChIKeyBLKHLGACQGRFAR-UHFFFAOYSA-N
XLogP6.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.07
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-bromo-3-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107968822
N-[1-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 102827764
N-[2-(2-bromo-3-fluorophenyl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 105020455
N-[1-(4,5-dibromothiophen-2-yl)-2-(2,5-dichlorophenyl)ethyl]propan-1-amine
CID 115862935
N-[2-(3-bromophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
CID 80534054
N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 80534014
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 80531060
1-(4,5-dibromothiophen-2-yl)-3-phenyl-N-propylpropan-1-amine
CID 115793519
N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 80535409
N-[2-(2-bromo-3-fluorophenyl)-1-(2-bromofuran-3-yl)ethyl]propan-1-amine
CID 106858311
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 80532042
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 115809466

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine (CID 105020320) is N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1cccc(F)c1Br)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is BLKHLGACQGRFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br3FNS/c1-2-6-20-12(13-8-10(16)15(18)21-13)7-9-4-3-5-11(19)14(9)17/h3-5,8,12,20H,2,6-7H2,1H3.
What are the key properties of N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine?
N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 500.07 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105020320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).