N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine

C15H21ClFNO — CID 103273349

IUPACN-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine
SMILESCCCNCCC1(Oc2ccc(F)cc2Cl)CCC1
InChIInChI=1S/C15H21ClFNO/c1-2-9-18-10-8-15(6-3-7-15)19-14-5-4-12(17)11-13(14)16/h4-5,11,18H,2-3,6-10H2,1H3
InChIKeyNHUKMBPCWVEZQU-UHFFFAOYSA-N
MW285.79 g/mol
LogP4.17
Rot. Bonds7

About N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine

N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine (PubChem CID 103273349) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine
PubChem CID103273349
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC NameN-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine
SMILESCCCNCCC1(Oc2ccc(F)cc2Cl)CCC1
InChIInChI=1S/C15H21ClFNO/c1-2-9-18-10-8-15(6-3-7-15)19-14-5-4-12(17)11-13(14)16/h4-5,11,18H,2-3,6-10H2,1H3
InChIKeyNHUKMBPCWVEZQU-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine (CID 103273349) is N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine is CCCNCCC1(Oc2ccc(F)cc2Cl)CCC1.
What is the InChIKey of N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine?
The InChIKey is NHUKMBPCWVEZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-2-9-18-10-8-15(6-3-7-15)19-14-5-4-12(17)11-13(14)16/h4-5,11,18H,2-3,6-10H2,1H3.
What are the key properties of N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine?
N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine has a molecular weight of 285.79 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-chloro-4-fluorophenoxy)cyclobutyl]ethyl]propan-1-amine is sourced from PubChem (CID 103273349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).