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

C12H16BrClFN — CID 105400340

IUPAC4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
SMILESCCNCCCCc1cc(Cl)c(Br)cc1F
InChIInChI=1S/C12H16BrClFN/c1-2-16-6-4-3-5-9-7-11(14)10(13)8-12(9)15/h7-8,16H,2-6H2,1H3
InChIKeyORPVPJXMSMPBPB-UHFFFAOYSA-N
MW308.62 g/mol
LogP4.17
Rot. Bonds6

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

4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine (PubChem CID 105400340) has the molecular formula C12H16BrClFN and a molecular weight of 308.62 g/mol. Its IUPAC name is 4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
PubChem CID105400340
Molecular FormulaC12H16BrClFN
Molecular Weight308.62 g/mol
Exact Mass307.01
IUPAC Name4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
SMILESCCNCCCCc1cc(Cl)c(Br)cc1F
InChIInChI=1S/C12H16BrClFN/c1-2-16-6-4-3-5-9-7-11(14)10(13)8-12(9)15/h7-8,16H,2-6H2,1H3
InChIKeyORPVPJXMSMPBPB-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-(4-bromo-3-chlorophenyl)-N,N-dimethylethanamine
CID 90679721
2-(4-Bromo-3-chlorophenyl)ethan-1-amine hydrochloride
CID 165946360
2-(4-Bromo-3-chlorophenyl)ethan-1-amine
CID 83715548
1-(4-Bromo-3-chloro-5-fluorophenyl)ethanamine
CID 117384536
4-(4-Bromo-5-chloro-2-fluorophenyl)-1-tert-butyl-3,3-difluoropiperidine
CID 176185893
N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43242843
N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 43488656
N-[(4-bromophenyl)-(5-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 43494521
N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-1-amine
CID 43674039
1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
CID 43692302
N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-chlorophenyl)propan-2-amine
CID 43694842
1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]propan-2-amine
CID 43695556

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine?
The IUPAC name of 4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine (CID 105400340) is 4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine.
What is the SMILES notation for 4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine?
The canonical SMILES for 4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine is CCNCCCCc1cc(Cl)c(Br)cc1F.
What is the InChIKey of 4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine?
The InChIKey is ORPVPJXMSMPBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFN/c1-2-16-6-4-3-5-9-7-11(14)10(13)8-12(9)15/h7-8,16H,2-6H2,1H3.
What are the key properties of 4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine?
4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine has a molecular weight of 308.62 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine is sourced from PubChem (CID 105400340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).