N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine

C15H23ClFNO — CID 116690499

IUPACN-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCOc1cccc(Cl)c1F
InChIInChI=1S/C15H23ClFNO/c1-3-4-5-7-12(2)18-10-11-19-14-9-6-8-13(16)15(14)17/h6,8-9,12,18H,3-5,7,10-11H2,1-2H3
InChIKeyJPCBXCRRXHNIHT-UHFFFAOYSA-N
MW287.81 g/mol
LogP4.42
Rot. Bonds9

About N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine

N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine (PubChem CID 116690499) has the molecular formula C15H23ClFNO and a molecular weight of 287.81 g/mol. Its IUPAC name is N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine
PubChem CID116690499
Molecular FormulaC15H23ClFNO
Molecular Weight287.81 g/mol
Exact Mass287.15
IUPAC NameN-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCOc1cccc(Cl)c1F
InChIInChI=1S/C15H23ClFNO/c1-3-4-5-7-12(2)18-10-11-19-14-9-6-8-13(16)15(14)17/h6,8-9,12,18H,3-5,7,10-11H2,1-2H3
InChIKeyJPCBXCRRXHNIHT-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 54.42
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

3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine
CID 116689634
1-chloro-2-fluoro-3-propoxybenzene
CID 125116301
N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine
CID 63506416
N-(2-phenoxyethyl)octan-2-amine
CID 60689825
6-(3-chloro-2-fluorophenoxy)-N-(2-methylpropyl)hexan-1-amine
CID 116690384
N-[2-(3-chloro-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 116690537
5-(3-chloro-2-fluorophenoxy)-N-methylpentan-1-amine
CID 116690269
6-[2-(2-chlorophenoxy)ethylamino]-2-methylheptanoic acid
CID 65289047
N-[2-(4-methylphenoxy)ethyl]heptan-2-amine
CID 60688116
1-chloro-3-(4-chlorobutoxy)-2-fluorobenzene
CID 116688904
N-[2-(4-bromophenoxy)ethyl]heptan-2-amine
CID 60687991
N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine
CID 63505133

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine?
The IUPAC name of N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine (CID 116690499) is N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine.
What is the SMILES notation for N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine?
The canonical SMILES for N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine is CCCCCC(C)NCCOc1cccc(Cl)c1F.
What is the InChIKey of N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine?
The InChIKey is JPCBXCRRXHNIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFNO/c1-3-4-5-7-12(2)18-10-11-19-14-9-6-8-13(16)15(14)17/h6,8-9,12,18H,3-5,7,10-11H2,1-2H3.
What are the key properties of N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine?
N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine has a molecular weight of 287.81 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-2-fluorophenoxy)ethyl]heptan-2-amine is sourced from PubChem (CID 116690499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).