1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine

C16H17ClFN — CID 118423218

IUPAC1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine
SMILESCc1c(Cl)cc(C(C)N)c(-c2cccc(F)c2)c1C
InChIInChI=1S/C16H17ClFN/c1-9-10(2)16(12-5-4-6-13(18)7-12)14(11(3)19)8-15(9)17/h4-8,11H,19H2,1-3H3
InChIKeyVGMGICYHPUPMED-UHFFFAOYSA-N
MW277.77 g/mol
LogP4.78
Rot. Bonds2

About 1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine

1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine (PubChem CID 118423218) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is 1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine
PubChem CID118423218
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC Name1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine
SMILESCc1c(Cl)cc(C(C)N)c(-c2cccc(F)c2)c1C
InChIInChI=1S/C16H17ClFN/c1-9-10(2)16(12-5-4-6-13(18)7-12)14(11(3)19)8-15(9)17/h4-8,11H,19H2,1-3H3
InChIKeyVGMGICYHPUPMED-UHFFFAOYSA-N
XLogP4.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine?
The IUPAC name of 1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine (CID 118423218) is 1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine.
What is the SMILES notation for 1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine?
The canonical SMILES for 1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine is Cc1c(Cl)cc(C(C)N)c(-c2cccc(F)c2)c1C.
What is the InChIKey of 1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine?
The InChIKey is VGMGICYHPUPMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN/c1-9-10(2)16(12-5-4-6-13(18)7-12)14(11(3)19)8-15(9)17/h4-8,11H,19H2,1-3H3.
What are the key properties of 1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine?
1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine has a molecular weight of 277.77 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3-fluorophenyl)-3,4-dimethylphenyl]ethanamine is sourced from PubChem (CID 118423218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).