3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline

C13H18F3NO — CID 64554822

IUPAC3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline
SMILESCCC(C)Oc1cccc(NCCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-3-10(2)18-12-6-4-5-11(9-12)17-8-7-13(14,15)16/h4-6,9-10,17H,3,7-8H2,1-2H3
InChIKeyKQXAGFIVGISBAH-UHFFFAOYSA-N
MW261.29 g/mol
LogP4.23
Rot. Bonds6

About 3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline

3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 64554822) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline
PubChem CID64554822
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline
SMILESCCC(C)Oc1cccc(NCCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-3-10(2)18-12-6-4-5-11(9-12)17-8-7-13(14,15)16/h4-6,9-10,17H,3,7-8H2,1-2H3
InChIKeyKQXAGFIVGISBAH-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 62328235
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CID 79624884
3-butan-2-yloxy-N-(3-phenylpropyl)aniline
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3-(3-butan-2-yloxyanilino)-N-ethylpropanamide
CID 62327713
1-(3-butan-2-yloxyanilino)-2-methylbutan-2-ol
CID 114493050
ethyl 3-(3-butan-2-yloxyanilino)propanoate
CID 62327020
3-butan-2-yloxy-N-[2-(2-methylphenyl)ethyl]aniline
CID 54803067
3-butan-2-yloxy-N-[2-(4-methylphenoxy)ethyl]aniline
CID 54802754
3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
CID 63478157
2-(3-butan-2-yloxyanilino)acetic acid
CID 62328764
3-butan-2-yloxy-N-(2-naphthalen-1-ylethyl)aniline
CID 54802681

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline (CID 64554822) is 3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline is CCC(C)Oc1cccc(NCCC(F)(F)F)c1.
What is the InChIKey of 3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is KQXAGFIVGISBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-3-10(2)18-12-6-4-5-11(9-12)17-8-7-13(14,15)16/h4-6,9-10,17H,3,7-8H2,1-2H3.
What are the key properties of 3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline?
3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 261.29 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 64554822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).