3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline

C17H24F3NO — CID 163804731

IUPAC3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCc1cc(NCCC2CCCCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO/c1-13-10-15(17(18,19)20)12-16(11-13)21-7-5-14-4-2-3-8-22-9-6-14/h10-12,14,21H,2-9H2,1H3
InChIKeyNIBFUMOEDCEQBV-UHFFFAOYSA-N
MW315.38 g/mol
LogP5.02
Rot. Bonds4

About 3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline

3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline (PubChem CID 163804731) has the molecular formula C17H24F3NO and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline
PubChem CID163804731
Molecular FormulaC17H24F3NO
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC Name3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCc1cc(NCCC2CCCCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO/c1-13-10-15(17(18,19)20)12-16(11-13)21-7-5-14-4-2-3-8-22-9-6-14/h10-12,14,21H,2-9H2,1H3
InChIKeyNIBFUMOEDCEQBV-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline (CID 163804731) is 3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline is Cc1cc(NCCC2CCCCOCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline?
The InChIKey is NIBFUMOEDCEQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO/c1-13-10-15(17(18,19)20)12-16(11-13)21-7-5-14-4-2-3-8-22-9-6-14/h10-12,14,21H,2-9H2,1H3.
What are the key properties of 3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline?
3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline has a molecular weight of 315.38 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(oxocan-4-yl)ethyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 163804731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).