4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline

C14H13ClFNO — CID 107168669

IUPAC4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline
SMILESCc1ccc(OCc2cc(Cl)ccc2N)cc1F
InChIInChI=1S/C14H13ClFNO/c1-9-2-4-12(7-13(9)16)18-8-10-6-11(15)3-5-14(10)17/h2-7H,8,17H2,1H3
InChIKeySCRKGLDJIWQTED-UHFFFAOYSA-N
MW265.72 g/mol
LogP3.95
Rot. Bonds3

About 4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline

4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline (PubChem CID 107168669) has the molecular formula C14H13ClFNO and a molecular weight of 265.72 g/mol. Its IUPAC name is 4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline
PubChem CID107168669
Molecular FormulaC14H13ClFNO
Molecular Weight265.72 g/mol
Exact Mass265.07
IUPAC Name4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline
SMILESCc1ccc(OCc2cc(Cl)ccc2N)cc1F
InChIInChI=1S/C14H13ClFNO/c1-9-2-4-12(7-13(9)16)18-8-10-6-11(15)3-5-14(10)17/h2-7H,8,17H2,1H3
InChIKeySCRKGLDJIWQTED-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.95
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

4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline
CID 79582428
4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 79582746
2-[2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]ethanamine
CID 107170915
4-chloro-2-[(2,5-dimethylphenoxy)methyl]aniline
CID 79582976
4-chloro-2-[(3-ethoxyphenoxy)methyl]aniline
CID 79583150
2,3-difluoro-1-[(3-fluoro-4-methylphenoxy)methyl]-4-methylbenzene
CID 163577321
4-[(4-chloro-2-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107171523
2-chloro-5-[(5-chloro-2-fluorophenyl)methoxy]aniline
CID 58022040
5-chloro-2-[(4-chloro-3-fluorophenoxy)methyl]aniline
CID 82716394
2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline
CID 79582670
2-chloro-3-[(3-fluoro-4-methylphenoxy)methyl]pyridine
CID 107169110
4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline
CID 79583300

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline?
The IUPAC name of 4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline (CID 107168669) is 4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline.
What is the SMILES notation for 4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline?
The canonical SMILES for 4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline is Cc1ccc(OCc2cc(Cl)ccc2N)cc1F.
What is the InChIKey of 4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline?
The InChIKey is SCRKGLDJIWQTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO/c1-9-2-4-12(7-13(9)16)18-8-10-6-11(15)3-5-14(10)17/h2-7H,8,17H2,1H3.
What are the key properties of 4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline?
4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline has a molecular weight of 265.72 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline is sourced from PubChem (CID 107168669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).