2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol

C16H22F3NO — CID 129274734

IUPAC2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol
SMILESC=Nc1cc(CC)c(C(O)(CCCC)C(F)(F)F)cc1C
InChIInChI=1S/C16H22F3NO/c1-5-7-8-15(21,16(17,18)19)13-9-11(3)14(20-4)10-12(13)6-2/h9-10,21H,4-8H2,1-3H3
InChIKeySUFBGFIJUSGCDZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.83
Rot. Bonds6

About 2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol

2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol (PubChem CID 129274734) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol.

Molecular Properties

Compound Name2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol
PubChem CID129274734
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol
SMILESC=Nc1cc(CC)c(C(O)(CCCC)C(F)(F)F)cc1C
InChIInChI=1S/C16H22F3NO/c1-5-7-8-15(21,16(17,18)19)13-9-11(3)14(20-4)10-12(13)6-2/h9-10,21H,4-8H2,1-3H3
InChIKeySUFBGFIJUSGCDZ-UHFFFAOYSA-N
XLogP4.83
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.83
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 2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol?
The IUPAC name of 2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol (CID 129274734) is 2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol.
What is the SMILES notation for 2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol?
The canonical SMILES for 2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol is C=Nc1cc(CC)c(C(O)(CCCC)C(F)(F)F)cc1C.
What is the InChIKey of 2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol?
The InChIKey is SUFBGFIJUSGCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-5-7-8-15(21,16(17,18)19)13-9-11(3)14(20-4)10-12(13)6-2/h9-10,21H,4-8H2,1-3H3.
What are the key properties of 2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol?
2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol has a molecular weight of 301.35 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-methyl-4-(methylideneamino)phenyl]-1,1,1-trifluorohexan-2-ol is sourced from PubChem (CID 129274734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).