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

C12H17ClFNO — CID 82727666

IUPACN-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCOc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFNO/c1-9(2)8-15-5-6-16-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyFDYAKCNEVJEULP-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.10
Rot. Bonds6

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

N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine (PubChem CID 82727666) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine
PubChem CID82727666
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC NameN-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCOc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFNO/c1-9(2)8-15-5-6-16-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyFDYAKCNEVJEULP-UHFFFAOYSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.10
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-(3,4-dichlorophenoxy)ethyl]-2-methylpropan-1-amine
CID 62484692
N-[3-(3,4-dichlorophenoxy)propyl]-2-methylpropan-1-amine
CID 62484864
N-[2-(4-chloro-3-fluorophenoxy)ethyl]prop-2-yn-1-amine
CID 82727082
N-[2-(4-chloro-3-fluorophenoxy)ethyl]butan-1-amine
CID 82727610
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 82727158
N-[2-(4-fluorophenoxy)ethyl]-2-methylpropan-1-amine
CID 60685910
N-[[4-(4-chloro-3-fluorophenoxy)-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 82718553
N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 83140093
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
CID 138632361
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylaniline
CID 82726941
N-[3-(3,5-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 62783978

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine (CID 82727666) is N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine is CC(C)CNCCOc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine?
The InChIKey is FDYAKCNEVJEULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-9(2)8-15-5-6-16-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine?
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine has a molecular weight of 245.72 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 82727666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).