3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine

C13H16F3NO — CID 79321888

IUPAC3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine
SMILESCC(C)C(=Cc1ccccc1OC(F)(F)F)CN
InChIInChI=1S/C13H16F3NO/c1-9(2)11(8-17)7-10-5-3-4-6-12(10)18-13(14,15)16/h3-7,9H,8,17H2,1-2H3
InChIKeyXAIQBDLNOWSVIR-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.58
Rot. Bonds4

About 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine

3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine (PubChem CID 79321888) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine
PubChem CID79321888
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine
SMILESCC(C)C(=Cc1ccccc1OC(F)(F)F)CN
InChIInChI=1S/C13H16F3NO/c1-9(2)11(8-17)7-10-5-3-4-6-12(10)18-13(14,15)16/h3-7,9H,8,17H2,1-2H3
InChIKeyXAIQBDLNOWSVIR-UHFFFAOYSA-N
XLogP3.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-ol
CID 79334184
2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-ol
CID 79334281
(E)-4-[2-(trifluoromethoxy)phenyl]but-3-en-2-ol
CID 103971309
2-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methylbutan-1-amine
CID 79323028
N-ethyl-2-methyl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 79340063
ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
CID 170998210
N-ethyl-3-methyl-2-[(2-propan-2-yloxyphenyl)methylidene]butan-1-amine
CID 79339603
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 119278536
3-[2-(trifluoromethoxy)phenyl]butanamide
CID 50995485
N-[(2S)-1-aminopropan-2-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 98539299
S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate
CID 169457765
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119278535

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine?
The IUPAC name of 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine (CID 79321888) is 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine.
What is the SMILES notation for 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine?
The canonical SMILES for 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine is CC(C)C(=Cc1ccccc1OC(F)(F)F)CN.
What is the InChIKey of 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine?
The InChIKey is XAIQBDLNOWSVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-9(2)11(8-17)7-10-5-3-4-6-12(10)18-13(14,15)16/h3-7,9H,8,17H2,1-2H3.
What are the key properties of 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine?
3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine has a molecular weight of 259.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-amine is sourced from PubChem (CID 79321888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).