2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline

C16H17ClFNO2 — CID 103944246

IUPAC2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline
SMILESCOc1cc(Cl)c(NCc2cc(F)ccc2C)cc1OC
InChIInChI=1S/C16H17ClFNO2/c1-10-4-5-12(18)6-11(10)9-19-14-8-16(21-3)15(20-2)7-13(14)17/h4-8,19H,9H2,1-3H3
InChIKeyPMDAGYDWOKXDLJ-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.42
Rot. Bonds5

About 2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline

2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline (PubChem CID 103944246) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline
PubChem CID103944246
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline
SMILESCOc1cc(Cl)c(NCc2cc(F)ccc2C)cc1OC
InChIInChI=1S/C16H17ClFNO2/c1-10-4-5-12(18)6-11(10)9-19-14-8-16(21-3)15(20-2)7-13(14)17/h4-8,19H,9H2,1-3H3
InChIKeyPMDAGYDWOKXDLJ-UHFFFAOYSA-N
XLogP4.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-[(5-fluoro-2-methylphenyl)methyl]-5-methoxyaniline
CID 103413131
4-chloro-N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 43312549
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 63419053
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline
CID 43233998
2,5-dichloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylaniline
CID 104792082
N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline
CID 115967998
2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-fluoroaniline
CID 43410815
2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760975
N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 29034748
N-[(3-chloro-4-methylphenyl)methyl]-4-fluoro-2-methoxyaniline
CID 106816718
N-[(2-bromo-5-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726869
N-[(2-chlorophenyl)methyl]-5-fluoro-2-methoxyaniline
CID 82539005

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline?
The IUPAC name of 2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline (CID 103944246) is 2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline.
What is the SMILES notation for 2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline?
The canonical SMILES for 2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline is COc1cc(Cl)c(NCc2cc(F)ccc2C)cc1OC.
What is the InChIKey of 2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline?
The InChIKey is PMDAGYDWOKXDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-10-4-5-12(18)6-11(10)9-19-14-8-16(21-3)15(20-2)7-13(14)17/h4-8,19H,9H2,1-3H3.
What are the key properties of 2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline?
2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline has a molecular weight of 309.77 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline is sourced from PubChem (CID 103944246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).