N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine

C14H12BrClF3NS — CID 102828676

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Cl)s1)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H12BrClF3NS/c1-2-3-20-13(11-6-8(15)14(16)21-11)12-9(18)4-7(17)5-10(12)19/h4-6,13,20H,2-3H2,1H3
InChIKeyMBJAXWVFCQJGNZ-UHFFFAOYSA-N
MW398.68 g/mol
LogP5.67
Rot. Bonds5

About N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine

N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine (PubChem CID 102828676) has the molecular formula C14H12BrClF3NS and a molecular weight of 398.68 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine
PubChem CID102828676
Molecular FormulaC14H12BrClF3NS
Molecular Weight398.68 g/mol
Exact Mass396.95
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Cl)s1)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H12BrClF3NS/c1-2-3-20-13(11-6-8(15)14(16)21-11)12-9(18)4-7(17)5-10(12)19/h4-6,13,20H,2-3H2,1H3
InChIKeyMBJAXWVFCQJGNZ-UHFFFAOYSA-N
XLogP5.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)-(2-bromo-4-fluorophenyl)methyl]propan-1-amine
CID 102828790
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 107998958
N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 80534014
1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine
CID 102828697
N-[(4-bromo-5-chlorothiophen-2-yl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 102828798
N-[(4-bromo-5-chlorothiophen-2-yl)-(5-ethylfuran-2-yl)methyl]propan-1-amine
CID 102828702
N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107998849
N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533892
N-[(5-bromo-4-methylthiophen-2-yl)-(2-chloro-6-fluorophenyl)methyl]propan-1-amine
CID 79991025
N-[(4-bromo-5-chlorothiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 102828532
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-1-(2,4,6-trifluorophenyl)methanamine
CID 102827250
N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
CID 102764118

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine (CID 102828676) is N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(Cl)s1)c1c(F)cc(F)cc1F.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine?
The InChIKey is MBJAXWVFCQJGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClF3NS/c1-2-3-20-13(11-6-8(15)14(16)21-11)12-9(18)4-7(17)5-10(12)19/h4-6,13,20H,2-3H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine has a molecular weight of 398.68 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 102828676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).