N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine

C11H11BrFNO — CID 81326242

IUPACN-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCOc1cc(F)cc(Br)c1
InChIInChI=1S/C11H11BrFNO/c1-2-3-14-4-5-15-11-7-9(12)6-10(13)8-11/h1,6-8,14H,3-5H2
InChIKeyKSBOBOGBLDVABC-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.19
Rot. Bonds5

About N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine

N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine (PubChem CID 81326242) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine
PubChem CID81326242
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC NameN-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCOc1cc(F)cc(Br)c1
InChIInChI=1S/C11H11BrFNO/c1-2-3-14-4-5-15-11-7-9(12)6-10(13)8-11/h1,6-8,14H,3-5H2
InChIKeyKSBOBOGBLDVABC-UHFFFAOYSA-N
XLogP2.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-5-fluorophenoxy)-N-ethylpropan-1-amine
CID 81331914
6-(3-bromo-5-fluorophenoxy)-N-methylhexan-1-amine
CID 81325393
N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine
CID 62597207
N-[2-(4-bromo-2-fluorophenoxy)ethyl]prop-2-yn-1-amine
CID 62598204
1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine
CID 81326014
N-[2-(4-chloro-3-fluorophenoxy)ethyl]prop-2-yn-1-amine
CID 82727082
N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine
CID 62597194
2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine
CID 120966485
1-bromo-3-(2-ethylsulfanylethoxy)-5-fluorobenzene
CID 115967756
2-(3-bromo-5-fluorophenoxy)-N,N-diethylethanamine
CID 81331369
N-[2-(3,5-difluorophenoxy)ethyl]-2-ethoxyethanamine
CID 62784360

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine (CID 81326242) is N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine is C#CCNCCOc1cc(F)cc(Br)c1.
What is the InChIKey of N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine?
The InChIKey is KSBOBOGBLDVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO/c1-2-3-14-4-5-15-11-7-9(12)6-10(13)8-11/h1,6-8,14H,3-5H2.
What are the key properties of N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine?
N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine has a molecular weight of 272.12 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 81326242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).