1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine

C12H16BrClFN — CID 105398979

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
SMILESCCCC(NCC)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C12H16BrClFN/c1-3-5-12(16-4-2)8-6-10(14)9(13)7-11(8)15/h6-7,12,16H,3-5H2,1-2H3
InChIKeyNGITTXKRWYNFKZ-UHFFFAOYSA-N
MW308.62 g/mol
LogP4.69
Rot. Bonds5

About 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine

1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine (PubChem CID 105398979) has the molecular formula C12H16BrClFN and a molecular weight of 308.62 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
PubChem CID105398979
Molecular FormulaC12H16BrClFN
Molecular Weight308.62 g/mol
Exact Mass307.01
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
SMILESCCCC(NCC)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C12H16BrClFN/c1-3-5-12(16-4-2)8-6-10(14)9(13)7-11(8)15/h6-7,12,16H,3-5H2,1-2H3
InChIKeyNGITTXKRWYNFKZ-UHFFFAOYSA-N
XLogP4.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine
CID 105398949
1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 105399185
1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine
CID 105399125
1-(4-bromo-2-fluorophenyl)-N-ethylbutan-1-amine
CID 114906558
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 105399147
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methylpentan-1-ol
CID 105399458
1-(4-chloro-2,5-difluorophenyl)-N-ethylhexan-1-amine
CID 115837042
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 105399065
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 105398960
1-(4-bromo-2-chlorophenyl)-N-ethylbutan-1-amine
CID 114981819
1-bromo-4-(1-bromopentyl)-2-chloro-5-fluorobenzene
CID 105400041
1-(4-bromo-3-chlorophenyl)-N-ethylbutan-1-amine
CID 114981903

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine (CID 105398979) is 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine is CCCC(NCC)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine?
The InChIKey is NGITTXKRWYNFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFN/c1-3-5-12(16-4-2)8-6-10(14)9(13)7-11(8)15/h6-7,12,16H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine?
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine has a molecular weight of 308.62 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine is sourced from PubChem (CID 105398979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).