3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline

C11H13ClF3NO — CID 54961642

IUPAC3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
SMILESCc1c(Cl)cccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H13ClF3NO/c1-8-9(12)3-2-4-10(8)16-5-6-17-7-11(13,14)15/h2-4,16H,5-7H2,1H3
InChIKeyKAJWPIKWUGVEHQ-UHFFFAOYSA-N
MW267.68 g/mol
LogP3.64
Rot. Bonds5

About 3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline

3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline (PubChem CID 54961642) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
PubChem CID54961642
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC Name3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
SMILESCc1c(Cl)cccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H13ClF3NO/c1-8-9(12)3-2-4-10(8)16-5-6-17-7-11(13,14)15/h2-4,16H,5-7H2,1H3
InChIKeyKAJWPIKWUGVEHQ-UHFFFAOYSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butoxyethyl)-3-chloro-2-methylaniline
CID 61482959
2-chloro-6-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 66253887
2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 63828669
2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-6-(trifluoromethyl)aniline
CID 61492678
2-chloro-N-[2-(3,3,3-trifluoropropoxy)ethyl]aniline
CID 82959152
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(trifluoromethyl)aniline
CID 61492201
N-(3-chloro-2-methylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 86915349
2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine
CID 115554980
2,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962118
2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate
CID 88761525
3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 54797152
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline
CID 54797157

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The IUPAC name of 3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline (CID 54961642) is 3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline.
What is the SMILES notation for 3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The canonical SMILES for 3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline is Cc1c(Cl)cccc1NCCOCC(F)(F)F.
What is the InChIKey of 3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The InChIKey is KAJWPIKWUGVEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO/c1-8-9(12)3-2-4-10(8)16-5-6-17-7-11(13,14)15/h2-4,16H,5-7H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline has a molecular weight of 267.68 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline is sourced from PubChem (CID 54961642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).