N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine

C12H16Cl2FNO — CID 81107142

IUPACN-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)cc(Cl)c1OCCCF
InChIInChI=1S/C12H16Cl2FNO/c1-2-16-8-9-6-10(13)7-11(14)12(9)17-5-3-4-15/h6-7,16H,2-5,8H2,1H3
InChIKeyGTGILPXYKLFNMX-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.84
Rot. Bonds7

About N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine

N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine (PubChem CID 81107142) has the molecular formula C12H16Cl2FNO and a molecular weight of 280.17 g/mol. Its IUPAC name is N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine
PubChem CID81107142
Molecular FormulaC12H16Cl2FNO
Molecular Weight280.17 g/mol
Exact Mass279.06
IUPAC NameN-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)cc(Cl)c1OCCCF
InChIInChI=1S/C12H16Cl2FNO/c1-2-16-8-9-6-10(13)7-11(14)12(9)17-5-3-4-15/h6-7,16H,2-5,8H2,1H3
InChIKeyGTGILPXYKLFNMX-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.84
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-[[3,5-dichloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]ethanamine
CID 64552689
N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine
CID 65094121
N-[[3,5-dichloro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]ethanamine
CID 103177633
N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006108
N-[[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 54939665
N-[[3,5-dichloro-2-(2-pyridin-4-ylethoxy)phenyl]methyl]ethanamine
CID 60893022
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
2-[3,5-dichloro-2-(3-fluoropropoxy)phenyl]ethanamine
CID 81114613
1-(3,5-dichloro-2-heptoxyphenyl)-N-methylmethanamine
CID 43515702
N-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 43515758
2-[2,4-dichloro-6-(methylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 43515683
2-[2,4-dichloro-6-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 63058152

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine (CID 81107142) is N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine is CCNCc1cc(Cl)cc(Cl)c1OCCCF.
What is the InChIKey of N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine?
The InChIKey is GTGILPXYKLFNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FNO/c1-2-16-8-9-6-10(13)7-11(14)12(9)17-5-3-4-15/h6-7,16H,2-5,8H2,1H3.
What are the key properties of N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine?
N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine has a molecular weight of 280.17 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 81107142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).