N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine

C12H17BrFNO — CID 114676978

IUPACN-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine
SMILESCCC(C)NCCOc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-3-9(2)15-6-7-16-12-8-10(13)4-5-11(12)14/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyFUYCBVJNQBJFII-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.36
Rot. Bonds6

About N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine

N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine (PubChem CID 114676978) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine
PubChem CID114676978
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC NameN-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine
SMILESCCC(C)NCCOc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-3-9(2)15-6-7-16-12-8-10(13)4-5-11(12)14/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyFUYCBVJNQBJFII-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenoxy)ethyl]butan-2-amine
CID 2935869
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466
N-[2-(6-bromonaphthalen-2-yl)oxyethyl]butan-2-amine
CID 55195327
4-bromo-1-fluoro-2-(2-fluoroethoxy)benzene
CID 86627693
N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine
CID 103290342
(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine
CID 2183230
N-[2-(2,4-dibromophenoxy)ethyl]-1-methoxypropan-2-amine
CID 55093203
(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
CID 2182170
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene
CID 115919154

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine?
The IUPAC name of N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine (CID 114676978) is N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine is CCC(C)NCCOc1cc(Br)ccc1F.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine?
The InChIKey is FUYCBVJNQBJFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-3-9(2)15-6-7-16-12-8-10(13)4-5-11(12)14/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine?
N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine has a molecular weight of 290.18 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine is sourced from PubChem (CID 114676978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).