N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine

C16H17ClFNO — CID 82727587

IUPACN-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(COc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H17ClFNO/c1-2-19-10-12-4-3-5-13(8-12)11-20-14-6-7-15(17)16(18)9-14/h3-9,19H,2,10-11H2,1H3
InChIKeyBPLLCGWNFKNYAY-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.17
Rot. Bonds6

About N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine

N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 82727587) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine
PubChem CID82727587
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC NameN-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(COc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H17ClFNO/c1-2-19-10-12-4-3-5-13(8-12)11-20-14-6-7-15(17)16(18)9-14/h3-9,19H,2,10-11H2,1H3
InChIKeyBPLLCGWNFKNYAY-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(4-methylsulfanylphenoxy)methyl]phenyl]methyl]ethanamine
CID 63649093
N-[[3-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 62453859
1-chloro-4-[(3-ethylphenoxy)methyl]-2-fluorobenzene
CID 107888345
1-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 82727211
N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 103037800
N-[[3-[(3-chlorophenoxy)methyl]-4-fluorophenyl]methyl]ethanamine
CID 107457482
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290789
N-[[6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 82716590
1-[3-[(4-bromo-3-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 65201443
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 60615873
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
N-[[4-[(3-ethoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 62442576

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine (CID 82727587) is N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine is CCNCc1cccc(COc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is BPLLCGWNFKNYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-2-19-10-12-4-3-5-13(8-12)11-20-14-6-7-15(17)16(18)9-14/h3-9,19H,2,10-11H2,1H3.
What are the key properties of N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine has a molecular weight of 293.77 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-chloro-3-fluorophenoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 82727587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).