1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol

C14H15F6NO2 — CID 10132190

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol
SMILESCCC/C(=N\OC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H15F6NO2/c1-3-4-11(21-23-2)9-5-7-10(8-6-9)12(22,13(15,16)17)14(18,19)20/h5-8,22H,3-4H2,1-2H3/b21-11+
InChIKeyYANAIFACNWRNOQ-SRZZPIQSSA-N
MW343.27 g/mol
LogP4.15
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol (PubChem CID 10132190) has the molecular formula C14H15F6NO2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol
PubChem CID10132190
Molecular FormulaC14H15F6NO2
Molecular Weight343.27 g/mol
Exact Mass343.10
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol
SMILESCCC/C(=N\OC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H15F6NO2/c1-3-4-11(21-23-2)9-5-7-10(8-6-9)12(22,13(15,16)17)14(18,19)20/h5-8,22H,3-4H2,1-2H3/b21-11+
InChIKeyYANAIFACNWRNOQ-SRZZPIQSSA-N
XLogP4.15
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Pentanone, 4-hydroxy-1-phenyl-5,5,5-trifluoro-4-(trifluoromethyl)-, oxime
CID 5464796
Butyrophenone, 3-hydroxy-4,4,4-trifluoro-3-trifluoromethyl-, oxime
CID 6069848
3-(4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 10538310
5,5,5-Trifluoro-4-hydroxy-1-phenyl-4-(trifluoromethyl)-2-pentanone oxime
CID 5383436
1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-hydroxy-C-propylcarbonimidoyl]phenyl]propan-2-ol
CID 9880523
2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 10108964
1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-propan-2-yloxy-C-propylcarbonimidoyl]phenyl]propan-2-ol
CID 10133784
1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]propan-2-ol
CID 10134172
2-[4-[(Z)-N-ethoxy-C-propylcarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 10291832
1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-(2-methylpropoxy)-C-propylcarbonimidoyl]phenyl]propan-2-ol
CID 10293450
1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-phenylmethoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol
CID 10295554
(5-(4-(Trifluoromethyl)phenyl)-4,5-dihydroisoxazol-3-yl)methanol
CID 22184760

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol (CID 10132190) is 1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol is CCC/C(=N\OC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol?
The InChIKey is YANAIFACNWRNOQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C14H15F6NO2/c1-3-4-11(21-23-2)9-5-7-10(8-6-9)12(22,13(15,16)17)14(18,19)20/h5-8,22H,3-4H2,1-2H3/b21-11+.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol has a molecular weight of 343.27 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]propan-2-ol is sourced from PubChem (CID 10132190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).