3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline

C15H15ClFNO — CID 154648134

IUPAC3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline
SMILESCOc1cc(N)c(C)c(Cc2cc(F)ccc2Cl)c1
InChIInChI=1S/C15H15ClFNO/c1-9-10(7-13(19-2)8-15(9)18)5-11-6-12(17)3-4-14(11)16/h3-4,6-8H,5,18H2,1-2H3
InChIKeyPCOCIOBGAXZAFI-UHFFFAOYSA-N
MW279.74 g/mol
LogP3.97
Rot. Bonds3

About 3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline

3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline (PubChem CID 154648134) has the molecular formula C15H15ClFNO and a molecular weight of 279.74 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline.

Molecular Properties

Compound Name3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline
PubChem CID154648134
Molecular FormulaC15H15ClFNO
Molecular Weight279.74 g/mol
Exact Mass279.08
IUPAC Name3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline
SMILESCOc1cc(N)c(C)c(Cc2cc(F)ccc2Cl)c1
InChIInChI=1S/C15H15ClFNO/c1-9-10(7-13(19-2)8-15(9)18)5-11-6-12(17)3-4-14(11)16/h3-4,6-8H,5,18H2,1-2H3
InChIKeyPCOCIOBGAXZAFI-UHFFFAOYSA-N
XLogP3.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.74
LogP ≤ 53.97
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

3-[(3-chlorophenyl)methyl]-5-methoxy-2-methylaniline
CID 154647621
2-[(2-chloro-5-fluorophenyl)methoxy]-4-methoxyaniline
CID 102702452
3-ethyl-5-methoxy-2-methylaniline
CID 131487769
3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 154647942
4-fluoro-2-[(4-methoxyphenyl)methyl]aniline
CID 105489347
2-[(2-chloro-5-fluorophenyl)methoxy]-5-methylaniline
CID 102615044
N-[(2-chloro-5-fluorophenyl)methyl]-2,5-dimethoxyaniline
CID 102615378
4-[(2-chloro-5-fluorophenyl)methoxy]-2-fluoroaniline
CID 102615048
5-fluoro-2-[(4-methoxyphenyl)methyl]aniline
CID 18794484
3,5-dimethoxy-2-methylaniline;hydrochloride
CID 91663006
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylaniline
CID 102615064
5-[(5-fluoro-2-methylphenyl)methoxy]-2-methoxyaniline
CID 103201230

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline?
The IUPAC name of 3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline (CID 154648134) is 3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline.
What is the SMILES notation for 3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline?
The canonical SMILES for 3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline is COc1cc(N)c(C)c(Cc2cc(F)ccc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline?
The InChIKey is PCOCIOBGAXZAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO/c1-9-10(7-13(19-2)8-15(9)18)5-11-6-12(17)3-4-14(11)16/h3-4,6-8H,5,18H2,1-2H3.
What are the key properties of 3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline?
3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline has a molecular weight of 279.74 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylaniline is sourced from PubChem (CID 154648134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).