N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine

C13H19ClFNO — CID 62598050

IUPACN-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine
SMILESCCCC(C)NCCOc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-3-4-10(2)16-7-8-17-11-5-6-13(15)12(14)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyLBQWIQLGLBVCQX-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.64
Rot. Bonds7

About N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine

N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine (PubChem CID 62598050) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine
PubChem CID62598050
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC NameN-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine
SMILESCCCC(C)NCCOc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-3-4-10(2)16-7-8-17-11-5-6-13(15)12(14)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyLBQWIQLGLBVCQX-UHFFFAOYSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.64
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-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]pentan-2-amine
CID 102747632
N-[2-(3,4-difluorophenoxy)ethyl]-5-methylhexan-2-amine
CID 62599636
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine
CID 55092971
N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine
CID 83140018
N-[2-(2,4,5-trichlorophenoxy)ethyl]pentan-2-amine
CID 63505133
N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine
CID 63516682
(2R)-N-[2-(4-chloro-3-ethylphenoxy)ethyl]butan-2-amine
CID 2184559
N-[2-(3-chloro-4-fluorophenoxy)ethyl]cyclopropanamine
CID 62598575
N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine
CID 62583058
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
N-[2-(4-chloro-3-fluorophenoxy)ethyl]butan-1-amine
CID 82727610
N-[2-(3-chloro-4-fluorophenoxy)ethyl]cyclopentanamine
CID 55093016

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine?
The IUPAC name of N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine (CID 62598050) is N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine is CCCC(C)NCCOc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine?
The InChIKey is LBQWIQLGLBVCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-3-4-10(2)16-7-8-17-11-5-6-13(15)12(14)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine?
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine has a molecular weight of 259.75 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine is sourced from PubChem (CID 62598050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).