2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline

C14H17ClF3NO — CID 116521173

IUPAC2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline
SMILESCC1(C)CCC(CNc2c(Cl)cccc2C(F)(F)F)O1
InChIInChI=1S/C14H17ClF3NO/c1-13(2)7-6-9(20-13)8-19-12-10(14(16,17)18)4-3-5-11(12)15/h3-5,9,19H,6-8H2,1-2H3
InChIKeyJEQQYMZNHAHQCG-UHFFFAOYSA-N
MW307.74 g/mol
LogP4.73
Rot. Bonds3

About 2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline

2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline (PubChem CID 116521173) has the molecular formula C14H17ClF3NO and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline
PubChem CID116521173
Molecular FormulaC14H17ClF3NO
Molecular Weight307.74 g/mol
Exact Mass307.10
IUPAC Name2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline
SMILESCC1(C)CCC(CNc2c(Cl)cccc2C(F)(F)F)O1
InChIInChI=1S/C14H17ClF3NO/c1-13(2)7-6-9(20-13)8-19-12-10(14(16,17)18)4-3-5-11(12)15/h3-5,9,19H,6-8H2,1-2H3
InChIKeyJEQQYMZNHAHQCG-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,6-dichloro-N-[(5,5-dimethyloxolan-2-yl)methyl]aniline
CID 116521184
2-bromo-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-fluoroaniline
CID 107599198
5-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]-2,2-dimethyloxolane
CID 116525324
2-(2-chlorophenyl)-2-[(5,5-dimethyloxolan-2-yl)methyl]propane-1,3-diol
CID 116525300
1-(2-chlorophenyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]ethanamine
CID 116521330
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414844
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-methyl-4-phenylbutan-2-amine
CID 116521687
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-methylpropan-2-amine
CID 116521163
4-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-methoxy-5-methylaniline
CID 116521073
5-chloro-4-N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 129320709
N-[2-chloro-6-(trifluoromethyl)phenyl]spiro[3.5]nonan-3-amine
CID 102951387
2-chloro-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline
CID 28950688

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline (CID 116521173) is 2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline is CC1(C)CCC(CNc2c(Cl)cccc2C(F)(F)F)O1.
What is the InChIKey of 2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline?
The InChIKey is JEQQYMZNHAHQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NO/c1-13(2)7-6-9(20-13)8-19-12-10(14(16,17)18)4-3-5-11(12)15/h3-5,9,19H,6-8H2,1-2H3.
What are the key properties of 2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline?
2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline has a molecular weight of 307.74 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-6-(trifluoromethyl)aniline is sourced from PubChem (CID 116521173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).