[2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine

C16H17ClFNO2 — CID 81047763

IUPAC[2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine
SMILESCOc1cc(CN)c(-c2cc(C)c(F)cc2Cl)cc1OC
InChIInChI=1S/C16H17ClFNO2/c1-9-4-12(13(17)7-14(9)18)11-6-16(21-3)15(20-2)5-10(11)8-19/h4-7H,8,19H2,1-3H3
InChIKeyWZVHLNJCEDNVEH-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.93
Rot. Bonds4

About [2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine

[2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine (PubChem CID 81047763) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine
PubChem CID81047763
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name[2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine
SMILESCOc1cc(CN)c(-c2cc(C)c(F)cc2Cl)cc1OC
InChIInChI=1S/C16H17ClFNO2/c1-9-4-12(13(17)7-14(9)18)11-6-16(21-3)15(20-2)5-10(11)8-19/h4-7H,8,19H2,1-3H3
InChIKeyWZVHLNJCEDNVEH-UHFFFAOYSA-N
XLogP3.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine?
The IUPAC name of [2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine (CID 81047763) is [2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine.
What is the SMILES notation for [2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine?
The canonical SMILES for [2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine is COc1cc(CN)c(-c2cc(C)c(F)cc2Cl)cc1OC.
What is the InChIKey of [2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine?
The InChIKey is WZVHLNJCEDNVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-9-4-12(13(17)7-14(9)18)11-6-16(21-3)15(20-2)5-10(11)8-19/h4-7H,8,19H2,1-3H3.
What are the key properties of [2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine?
[2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine has a molecular weight of 309.77 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoro-5-methylphenyl)-4,5-dimethoxyphenyl]methanamine is sourced from PubChem (CID 81047763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).