4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine

C12H17BrFN — CID 117437788

IUPAC4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine
SMILESCCc1cc(Br)c(F)c(CCCCN)c1
InChIInChI=1S/C12H17BrFN/c1-2-9-7-10(5-3-4-6-15)12(14)11(13)8-9/h7-8H,2-6,15H2,1H3
InChIKeyVVMHCNXVDVOMQD-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.43
Rot. Bonds5

About 4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine

4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine (PubChem CID 117437788) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is 4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine
PubChem CID117437788
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC Name4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine
SMILESCCc1cc(Br)c(F)c(CCCCN)c1
InChIInChI=1S/C12H17BrFN/c1-2-9-7-10(5-3-4-6-15)12(14)11(13)8-9/h7-8H,2-6,15H2,1H3
InChIKeyVVMHCNXVDVOMQD-UHFFFAOYSA-N
XLogP3.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-5-ethyl-4-fluorophenyl)propan-1-amine
CID 117404097
(3-bromo-5-ethyl-2-fluorophenyl)methanamine
CID 117335693
4-(2,3,4,5-tetrafluorophenyl)butan-1-amine
CID 87970445
2-(4-aminobutyl)-4-bromo-5-fluorophenol
CID 117409491
4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine
CID 117115711
4-(2,3-difluoro-5-methylphenyl)butan-1-amine
CID 117288646
3-(4-bromo-2,5-difluorophenyl)propan-1-amine
CID 84803842
4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid
CID 117466926
4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butan-1-amine
CID 117366823
[3-(4-aminobutyl)-5-ethylphenyl]methanol
CID 70653560
2-amino-1-(3-bromo-5-ethyl-2-fluorophenyl)ethanone
CID 117403867
4-(3-aminopropyl)-6-bromo-2,3-difluorophenol
CID 117419034

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine?
The IUPAC name of 4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine (CID 117437788) is 4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine.
What is the SMILES notation for 4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine?
The canonical SMILES for 4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine is CCc1cc(Br)c(F)c(CCCCN)c1.
What is the InChIKey of 4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine?
The InChIKey is VVMHCNXVDVOMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-2-9-7-10(5-3-4-6-15)12(14)11(13)8-9/h7-8H,2-6,15H2,1H3.
What are the key properties of 4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine?
4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine has a molecular weight of 274.18 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine is sourced from PubChem (CID 117437788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).