4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine

C12H17BrFNO2 — CID 81332335

IUPAC4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine
SMILESCCOC(CN)CCOc1cc(F)cc(Br)c1
InChIInChI=1S/C12H17BrFNO2/c1-2-16-11(8-15)3-4-17-12-6-9(13)5-10(14)7-12/h5-7,11H,2-4,8,15H2,1H3
InChIKeyHHJQTQCHQVIHHL-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.72
Rot. Bonds7

About 4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine

4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine (PubChem CID 81332335) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine.

Molecular Properties

Compound Name4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine
PubChem CID81332335
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine
SMILESCCOC(CN)CCOc1cc(F)cc(Br)c1
InChIInChI=1S/C12H17BrFNO2/c1-2-16-11(8-15)3-4-17-12-6-9(13)5-10(14)7-12/h5-7,11H,2-4,8,15H2,1H3
InChIKeyHHJQTQCHQVIHHL-UHFFFAOYSA-N
XLogP2.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine
CID 65203796
2-ethoxy-4-phenoxybutan-1-amine
CID 63070117
2-ethoxy-4-(3-ethoxyphenoxy)butan-1-amine
CID 63071638
1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
4-(2,4-difluorophenoxy)-2-ethoxybutan-1-amine
CID 63071046
4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine
CID 102714329
4-(4-chlorophenoxy)-2-ethoxybutan-1-amine
CID 63071445
2-ethoxy-4-(4-ethylphenoxy)butan-1-amine
CID 63072009
2-(3-bromo-5-fluorophenoxy)-N,N-diethylethanamine
CID 81331369
1-bromo-3-(2-ethylsulfanylethoxy)-5-fluorobenzene
CID 115967756
3-(3-bromo-5-fluorophenoxy)-N-ethylpropan-1-amine
CID 81331914
2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine
CID 120966485

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine?
The IUPAC name of 4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine (CID 81332335) is 4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine.
What is the SMILES notation for 4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine?
The canonical SMILES for 4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine is CCOC(CN)CCOc1cc(F)cc(Br)c1.
What is the InChIKey of 4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine?
The InChIKey is HHJQTQCHQVIHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-2-16-11(8-15)3-4-17-12-6-9(13)5-10(14)7-12/h5-7,11H,2-4,8,15H2,1H3.
What are the key properties of 4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine?
4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine has a molecular weight of 306.18 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine is sourced from PubChem (CID 81332335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).