N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine

C12H16ClF3N2 — CID 58367089

IUPACN-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc(NCCN(C)C)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H16ClF3N2/c1-8-6-9(12(14,15)16)11(13)10(7-8)17-4-5-18(2)3/h6-7,17H,4-5H2,1-3H3
InChIKeyLIURDAXJGSLUGV-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.64
Rot. Bonds4

About N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine

N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 58367089) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID58367089
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC NameN-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc(NCCN(C)C)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H16ClF3N2/c1-8-6-9(12(14,15)16)11(13)10(7-8)17-4-5-18(2)3/h6-7,17H,4-5H2,1-3H3
InChIKeyLIURDAXJGSLUGV-UHFFFAOYSA-N
XLogP3.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine (CID 58367089) is N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine is Cc1cc(NCCN(C)C)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is LIURDAXJGSLUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c1-8-6-9(12(14,15)16)11(13)10(7-8)17-4-5-18(2)3/h6-7,17H,4-5H2,1-3H3.
What are the key properties of N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 280.72 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 58367089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).