2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine

C11H14ClF3N2O — CID 115554980

IUPAC2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCCOCC(F)(F)F
InChIInChI=1S/C11H14ClF3N2O/c1-7-4-9(16)8(12)5-10(7)17-2-3-18-6-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3
InChIKeyTYPGVKHCNTUFPS-UHFFFAOYSA-N
MW282.69 g/mol
LogP3.22
Rot. Bonds5

About 2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine

2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine (PubChem CID 115554980) has the molecular formula C11H14ClF3N2O and a molecular weight of 282.69 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine
PubChem CID115554980
Molecular FormulaC11H14ClF3N2O
Molecular Weight282.69 g/mol
Exact Mass282.07
IUPAC Name2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCCOCC(F)(F)F
InChIInChI=1S/C11H14ClF3N2O/c1-7-4-9(16)8(12)5-10(7)17-2-3-18-6-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3
InChIKeyTYPGVKHCNTUFPS-UHFFFAOYSA-N
XLogP3.22
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine
CID 114126977
2-chloro-5-methyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 104758729
2,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962118
3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54961642
2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine
CID 114097532
2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
CID 115554438
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate
CID 115554656
2-chloro-6-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 66253887
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854
5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine
CID 112647815
2,6-dichloro-4-fluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 83078949

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine (CID 115554980) is 2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NCCOCC(F)(F)F.
What is the InChIKey of 2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine?
The InChIKey is TYPGVKHCNTUFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2O/c1-7-4-9(16)8(12)5-10(7)17-2-3-18-6-11(13,14)15/h4-5,17H,2-3,6,16H2,1H3.
What are the key properties of 2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine?
2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine has a molecular weight of 282.69 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 115554980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).