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

C14H14BrClFNS — CID 105398960

IUPACN-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cscc1C)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C14H14BrClFNS/c1-3-18-14(10-7-19-6-8(10)2)9-4-12(16)11(15)5-13(9)17/h4-7,14,18H,3H2,1-2H3
InChIKeyBKEUIGNACCVIMN-UHFFFAOYSA-N
MW362.70 g/mol
LogP5.31
Rot. Bonds4

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

N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine (PubChem CID 105398960) 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)-(4-methylthiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine
PubChem CID105398960
Molecular FormulaC14H14BrClFNS
Molecular Weight362.70 g/mol
Exact Mass360.97
IUPAC NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cscc1C)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C14H14BrClFNS/c1-3-18-14(10-7-19-6-8(10)2)9-4-12(16)11(15)5-13(9)17/h4-7,14,18H,3H2,1-2H3
InChIKeyBKEUIGNACCVIMN-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-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine
CID 105399132
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]ethanamine
CID 105399047
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861169
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105399003
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 105399020
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105398951
N-[(4-bromo-5-chloro-2-fluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 105399037
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 105399065
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
CID 105398979
N-[(4-chloronaphthalen-1-yl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 79809208
N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine
CID 81291036
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine
CID 105398949

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine (CID 105398960) is N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine is CCNC(c1cscc1C)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine?
The InChIKey is BKEUIGNACCVIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFNS/c1-3-18-14(10-7-19-6-8(10)2)9-4-12(16)11(15)5-13(9)17/h4-7,14,18H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine?
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-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)-(4-methylthiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 105398960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).