3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline

C16H18FNO — CID 63331444

IUPAC3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline
SMILESCc1cc(C)c(C)c(OCc2c(N)cccc2F)c1
InChIInChI=1S/C16H18FNO/c1-10-7-11(2)12(3)16(8-10)19-9-13-14(17)5-4-6-15(13)18/h4-8H,9,18H2,1-3H3
InChIKeyDOIINEQOPFDQKR-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.91
Rot. Bonds3

About 3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline

3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline (PubChem CID 63331444) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline
PubChem CID63331444
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline
SMILESCc1cc(C)c(C)c(OCc2c(N)cccc2F)c1
InChIInChI=1S/C16H18FNO/c1-10-7-11(2)12(3)16(8-10)19-9-13-14(17)5-4-6-15(13)18/h4-8H,9,18H2,1-3H3
InChIKeyDOIINEQOPFDQKR-UHFFFAOYSA-N
XLogP3.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
CID 63331805
3-fluoro-2-[(3-methyl-2-pyridinyl)oxymethyl]aniline
CID 144783936
2-[(2,4-dimethylphenoxy)methyl]-3-ethylaniline
CID 118244149
2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline
CID 63331973
5-[(2,6-difluorophenyl)methoxy]-2,4-difluoroaniline
CID 58022350
2-[(2,6-dichlorophenoxy)methyl]-3-fluoroaniline
CID 55200768
3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 102980462
2-fluoro-6-[(2,4,6-trimethylphenyl)methoxy]benzoic acid
CID 107014119
3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline
CID 106262816
2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
CID 63331345
4-[(2,6-difluorophenyl)methoxy]-3-fluoroaniline
CID 114929926
3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
CID 28880567

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline?
The IUPAC name of 3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline (CID 63331444) is 3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline.
What is the SMILES notation for 3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline?
The canonical SMILES for 3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline is Cc1cc(C)c(C)c(OCc2c(N)cccc2F)c1.
What is the InChIKey of 3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline?
The InChIKey is DOIINEQOPFDQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-10-7-11(2)12(3)16(8-10)19-9-13-14(17)5-4-6-15(13)18/h4-8H,9,18H2,1-3H3.
What are the key properties of 3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline?
3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline has a molecular weight of 259.32 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline is sourced from PubChem (CID 63331444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).