4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline

C14H18F3NO — CID 55209557

IUPAC4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCC2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C14H18F3NO/c1-10-2-3-12(8-13(10)14(15,16)17)18-9-11-4-6-19-7-5-11/h2-3,8,11,18H,4-7,9H2,1H3
InChIKeyURUBMLMECRQKSW-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.85
Rot. Bonds3

About 4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline

4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 55209557) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID55209557
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCC2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C14H18F3NO/c1-10-2-3-12(8-13(10)14(15,16)17)18-9-11-4-6-19-7-5-11/h2-3,8,11,18H,4-7,9H2,1H3
InChIKeyURUBMLMECRQKSW-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 43138498
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CID 39869111
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CID 43192864
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CID 91905280
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CID 43195564
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CID 43196526
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CID 132420359
CID 132420359

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline (CID 55209557) is 4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline is Cc1ccc(NCC2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is URUBMLMECRQKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-10-2-3-12(8-13(10)14(15,16)17)18-9-11-4-6-19-7-5-11/h2-3,8,11,18H,4-7,9H2,1H3.
What are the key properties of 4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline?
4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 273.30 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 55209557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).