N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine

C16H16ClF2NO — CID 63552720

IUPACN-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(Oc2ccc(Cl)c(C)c2)c(F)c1
InChIInChI=1S/C16H16ClF2NO/c1-3-20-9-11-7-14(18)16(15(19)8-11)21-12-4-5-13(17)10(2)6-12/h4-8,20H,3,9H2,1-2H3
InChIKeyMJIGULCGYONTHG-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.83
Rot. Bonds5

About N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine

N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine (PubChem CID 63552720) has the molecular formula C16H16ClF2NO and a molecular weight of 311.76 g/mol. Its IUPAC name is N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
PubChem CID63552720
Molecular FormulaC16H16ClF2NO
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC NameN-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(Oc2ccc(Cl)c(C)c2)c(F)c1
InChIInChI=1S/C16H16ClF2NO/c1-3-20-9-11-7-14(18)16(15(19)8-11)21-12-4-5-13(17)10(2)6-12/h4-8,20H,3,9H2,1-2H3
InChIKeyMJIGULCGYONTHG-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63880043
N-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]methyl]ethanamine
CID 63075795
N-[[3,5-difluoro-4-(4-methoxyphenoxy)phenyl]methyl]ethanamine
CID 63075624
N-[[3,5-difluoro-4-(3-iodophenoxy)phenyl]methyl]ethanamine
CID 63550530
4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde
CID 159231289
N-[[4-(2-bromo-4-chlorophenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63552010
N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63552938
N-[[6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 82716590
5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene
CID 107086989
N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 55221727
N-[[3-(3-fluoro-4-methylphenoxy)-4-methylphenyl]methyl]ethanamine
CID 107169882
N-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63552535

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine (CID 63552720) is N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine is CCNCc1cc(F)c(Oc2ccc(Cl)c(C)c2)c(F)c1.
What is the InChIKey of N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine?
The InChIKey is MJIGULCGYONTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO/c1-3-20-9-11-7-14(18)16(15(19)8-11)21-12-4-5-13(17)10(2)6-12/h4-8,20H,3,9H2,1-2H3.
What are the key properties of N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine?
N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine has a molecular weight of 311.76 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine is sourced from PubChem (CID 63552720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).