N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine

C14H14BrClFNS — CID 105399003

IUPACN-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)cc1F)c1sccc1C
InChIInChI=1S/C14H14BrClFNS/c1-3-18-13(14-8(2)4-5-19-14)9-6-11(16)10(15)7-12(9)17/h4-7,13,18H,3H2,1-2H3
InChIKeyFKPGCIOZMLBILI-UHFFFAOYSA-N
MW362.70 g/mol
LogP5.31
Rot. Bonds4

About N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine

N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 105399003) has the molecular formula C14H14BrClFNS and a molecular weight of 362.70 g/mol. Its IUPAC name is N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID105399003
Molecular FormulaC14H14BrClFNS
Molecular Weight362.70 g/mol
Exact Mass360.97
IUPAC NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)cc1F)c1sccc1C
InChIInChI=1S/C14H14BrClFNS/c1-3-18-13(14-8(2)4-5-19-14)9-6-11(16)10(15)7-12(9)17/h4-7,13,18H,3H2,1-2H3
InChIKeyFKPGCIOZMLBILI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 114024435
N-[(2-chloro-5-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105396828
N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 80535170
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]ethanamine
CID 105399047
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 105398960
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861169
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 105399065
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 105399020
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 80531359
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105398951
N-[(2,3-difluoro-4-methylphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 107515906
N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 105399037

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine (CID 105399003) is N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(Cl)c(Br)cc1F)c1sccc1C.
What is the InChIKey of N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is FKPGCIOZMLBILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFNS/c1-3-18-13(14-8(2)4-5-19-14)9-6-11(16)10(15)7-12(9)17/h4-7,13,18H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine?
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)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-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 105399003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).