[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine

C16H17ClFNO — CID 43531350

IUPAC[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine
SMILESCc1cc(OCc2cc(CN)ccc2F)cc(C)c1Cl
InChIInChI=1S/C16H17ClFNO/c1-10-5-14(6-11(2)16(10)17)20-9-13-7-12(8-19)3-4-15(13)18/h3-7H,8-9,19H2,1-2H3
InChIKeyOBVJHXLNCFDEHJ-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.13
Rot. Bonds4

About [3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine

[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine (PubChem CID 43531350) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is [3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine
PubChem CID43531350
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine
SMILESCc1cc(OCc2cc(CN)ccc2F)cc(C)c1Cl
InChIInChI=1S/C16H17ClFNO/c1-10-5-14(6-11(2)16(10)17)20-9-13-7-12(8-19)3-4-15(13)18/h3-7H,8-9,19H2,1-2H3
InChIKeyOBVJHXLNCFDEHJ-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(4-bromo-3-methylphenoxy)methyl]-4-fluorophenyl]methanamine
CID 83134024
[3-[(4-tert-butylphenoxy)methyl]-4-fluorophenyl]methanamine
CID 29282707
[4-[(4-chloro-3-methylphenoxy)methyl]-3-fluorophenyl]methanamine
CID 43530909
[4-[(3,5-dichlorophenoxy)methyl]-3-fluorophenyl]methanamine
CID 43621898
[4-fluoro-3-[(2-fluoro-3-methylphenoxy)methyl]phenyl]methanamine
CID 107656549
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-fluoroaniline
CID 64768695
[3-[(3-tert-butylphenoxy)methyl]-4-fluorophenyl]methanamine
CID 43169661
[3-[(3-bromophenoxy)methyl]-4-fluorophenyl]methanamine
CID 43531140
[4-fluoro-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methanamine
CID 103289061
4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline
CID 22688136
[3-[(2,5-difluorophenoxy)methyl]-4-fluorophenyl]methanamine
CID 63269028
[3-[(4-bromo-2-chlorophenoxy)methyl]-4-fluorophenyl]methanamine
CID 43531259

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine?
The IUPAC name of [3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine (CID 43531350) is [3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine.
What is the SMILES notation for [3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine?
The canonical SMILES for [3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine is Cc1cc(OCc2cc(CN)ccc2F)cc(C)c1Cl.
What is the InChIKey of [3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine?
The InChIKey is OBVJHXLNCFDEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-10-5-14(6-11(2)16(10)17)20-9-13-7-12(8-19)3-4-15(13)18/h3-7H,8-9,19H2,1-2H3.
What are the key properties of [3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine?
[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine has a molecular weight of 293.77 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-fluorophenyl]methanamine is sourced from PubChem (CID 43531350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).