(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine

C12H14F3NO — CID 174617355

IUPAC(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine
SMILES[H]/N=C/C[C@@H](C)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO/c1-9(5-6-16)17-8-10-3-2-4-11(7-10)12(13,14)15/h2-4,6-7,9,16H,5,8H2,1H3/b16-6+/t9-/m1/s1
InChIKeyLJNORPMFYGXTSA-JPEBENEDSA-N
MW245.24 g/mol
LogP3.65
Rot. Bonds5

About (3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine

(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine (PubChem CID 174617355) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is (3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine.

Molecular Properties

Compound Name(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine
PubChem CID174617355
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine
SMILES[H]/N=C/C[C@@H](C)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO/c1-9(5-6-16)17-8-10-3-2-4-11(7-10)12(13,14)15/h2-4,6-7,9,16H,5,8H2,1H3/b16-6+/t9-/m1/s1
InChIKeyLJNORPMFYGXTSA-JPEBENEDSA-N
XLogP3.65
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine?
The IUPAC name of (3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine (CID 174617355) is (3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine.
What is the SMILES notation for (3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine?
The canonical SMILES for (3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine is [H]/N=C/C[C@@H](C)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine?
The InChIKey is LJNORPMFYGXTSA-JPEBENEDSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-9(5-6-16)17-8-10-3-2-4-11(7-10)12(13,14)15/h2-4,6-7,9,16H,5,8H2,1H3/b16-6+/t9-/m1/s1.
What are the key properties of (3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine?
(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine has a molecular weight of 245.24 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine is sourced from PubChem (CID 174617355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).