4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

C13H13F6NO — CID 101451067

IUPAC4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESC/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\Cc1ccccc1
InChIInChI=1S/C13H13F6NO/c1-9(20-8-10-5-3-2-4-6-10)7-11(21,12(14,15)16)13(17,18)19/h2-6,21H,7-8H2,1H3/b20-9+
InChIKeyFLXYVABLDLCTHK-AWQFTUOYSA-N
MW313.24 g/mol
LogP3.89
Rot. Bonds4

About 4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (PubChem CID 101451067) has the molecular formula C13H13F6NO and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
PubChem CID101451067
Molecular FormulaC13H13F6NO
Molecular Weight313.24 g/mol
Exact Mass313.09
IUPAC Name4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESC/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\Cc1ccccc1
InChIInChI=1S/C13H13F6NO/c1-9(20-8-10-5-3-2-4-6-10)7-11(21,12(14,15)16)13(17,18)19/h2-6,21H,7-8H2,1H3/b20-9+
InChIKeyFLXYVABLDLCTHK-AWQFTUOYSA-N
XLogP3.89
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1,1,1-trifluoropropan-2-imine
CID 2760746
2-Methyl-5-phenyl-5-(trifluoromethyl)pyrrol-3-ol
CID 134963679
3,3,4,4,5,5,5-heptafluoro-N-[(1S)-1-phenylethyl]pentan-2-imine
CID 10615229
(S)-(1-phenylethyl)-(2',2',2'-trifluoro-1-methylethylidene)-amine
CID 10846338
1,1,1-trifluoro-N-(1-phenylethyl)propan-2-imine
CID 57080008
3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine
CID 57137404
1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine
CID 87524174
1,1,1-trifluoro-N-(1-phenylethyl)pent-4-en-2-imine
CID 88005855
N-(1-Methyl-2,2-difluoroethylidene)phenylmethaneamine
CID 101862561
2-fluoro-N-[(2-fluorophenyl)methyl]pent-1-en-3-imine
CID 123450041
N-benzyl-3-fluoropentan-2-imine
CID 123918067
N-benzyl-3,3,4,4,4-pentafluorobutan-2-imine
CID 124159469

Frequently Asked Questions

What is the IUPAC name of 4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The IUPAC name of 4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (CID 101451067) is 4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\Cc1ccccc1.
What is the InChIKey of 4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The InChIKey is FLXYVABLDLCTHK-AWQFTUOYSA-N. The full InChI is InChI=1S/C13H13F6NO/c1-9(20-8-10-5-3-2-4-6-10)7-11(21,12(14,15)16)13(17,18)19/h2-6,21H,7-8H2,1H3/b20-9+.
What are the key properties of 4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 313.24 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylimino-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 101451067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).