N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine

C13H19ClFNO — CID 55092971

IUPACN-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine
SMILESCCCCCNCCOc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-2-3-4-7-16-8-9-17-11-5-6-13(15)12(14)10-11/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyRKKJSGRXQYEKDU-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.64
Rot. Bonds8

About N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine

N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine (PubChem CID 55092971) 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-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine
PubChem CID55092971
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC NameN-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine
SMILESCCCCCNCCOc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-2-3-4-7-16-8-9-17-11-5-6-13(15)12(14)10-11/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyRKKJSGRXQYEKDU-UHFFFAOYSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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-chloro-3-fluorophenoxy)ethyl]butan-1-amine
CID 82727610
N-[2-(3-chlorophenoxy)ethyl]butan-1-amine
CID 60684753
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-2-amine
CID 62598050
4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene
CID 69208522
N-[2-(3,5-difluorophenoxy)ethyl]hexan-1-amine
CID 62783809
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 2581257
N'-[2-(3,4-dichlorophenoxy)ethyl]propane-1,3-diamine
CID 2977619
5-(4-chlorophenoxy)-N-propylpentan-1-amine
CID 62454599
N-(3-naphthalen-2-yloxypropyl)dodecan-1-amine
CID 10451764
N-[2-(4-propylphenoxy)ethyl]pentan-1-amine
CID 63515764
N-[2-(4-ethylphenoxy)ethyl]hexan-1-amine
CID 55195709

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine?
The IUPAC name of N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine (CID 55092971) is N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine is CCCCCNCCOc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine?
The InChIKey is RKKJSGRXQYEKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-2-3-4-7-16-8-9-17-11-5-6-13(15)12(14)10-11/h5-6,10,16H,2-4,7-9H2,1H3.
What are the key properties of N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine?
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.64, 8 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-1-amine is sourced from PubChem (CID 55092971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).