N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine

C14H14BrClFNS — CID 80531167

IUPACN-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)s1)c1cc(F)ccc1C
InChIInChI=1S/C14H14BrClFNS/c1-3-18-13(12-7-11(16)14(15)19-12)10-6-9(17)5-4-8(10)2/h4-7,13,18H,3H2,1-2H3
InChIKeyGIQMKSDDJCYABY-UHFFFAOYSA-N
MW362.70 g/mol
LogP5.31
Rot. Bonds4

About N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine

N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine (PubChem CID 80531167) has the molecular formula C14H14BrClFNS and a molecular weight of 362.70 g/mol. Its IUPAC name is N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
PubChem CID80531167
Molecular FormulaC14H14BrClFNS
Molecular Weight362.70 g/mol
Exact Mass360.97
IUPAC NameN-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)s1)c1cc(F)ccc1C
InChIInChI=1S/C14H14BrClFNS/c1-3-18-13(12-7-11(16)14(15)19-12)10-6-9(17)5-4-8(10)2/h4-7,13,18H,3H2,1-2H3
InChIKeyGIQMKSDDJCYABY-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.70
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine
CID 107982085
N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79991219
N-[(2-bromo-5-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851922
N-[(5-fluoro-2-methylphenyl)-(4-fluorophenyl)methyl]ethanamine
CID 62388086
N-[1-benzothiophen-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851962
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 80531359
N-[(2-bromo-4-chlorophenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 107992961
N-[(3-chloro-2-methylphenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 107102278
N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
CID 114559092
N-[(2,5-dibromothiophen-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63504406
N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105397062
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 80532108

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine (CID 80531167) is N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine is CCNC(c1cc(Cl)c(Br)s1)c1cc(F)ccc1C.
What is the InChIKey of N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine?
The InChIKey is GIQMKSDDJCYABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFNS/c1-3-18-13(12-7-11(16)14(15)19-12)10-6-9(17)5-4-8(10)2/h4-7,13,18H,3H2,1-2H3.
What are the key properties of N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine?
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine has a molecular weight of 362.70 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 80531167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).