(2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol

C24H18F9NO — CID 101456318

IUPAC(2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol
SMILESO[C@H]([C@H](Cc1ccccc1)/N=C/c1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H18F9NO/c25-21(26,22(27,28)23(29,30)24(31,32)33)20(35)19(13-15-7-2-1-3-8-15)34-14-17-11-6-10-16-9-4-5-12-18(16)17/h1-12,14,19-20,35H,13H2/b34-14+/t19-,20+/m0/s1
InChIKeyPPGHZSMURAUTJE-POORMJJXSA-N
MW507.40 g/mol
LogP6.70
Rot. Bonds8

About (2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol

(2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol (PubChem CID 101456318) has the molecular formula C24H18F9NO and a molecular weight of 507.40 g/mol. Its IUPAC name is (2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol.

Molecular Properties

Compound Name(2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol
PubChem CID101456318
Molecular FormulaC24H18F9NO
Molecular Weight507.40 g/mol
Exact Mass507.12
IUPAC Name(2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol
SMILESO[C@H]([C@H](Cc1ccccc1)/N=C/c1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H18F9NO/c25-21(26,22(27,28)23(29,30)24(31,32)33)20(35)19(13-15-7-2-1-3-8-15)34-14-17-11-6-10-16-9-4-5-12-18(16)17/h1-12,14,19-20,35H,13H2/b34-14+/t19-,20+/m0/s1
InChIKeyPPGHZSMURAUTJE-POORMJJXSA-N
XLogP6.70
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol
CID 101456320
2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol
CID 22284216
1-naphthalen-1-yl-N-propan-2-ylmethanimine
CID 10352682
2-(naphthalen-1-ylmethylideneamino)-1,1,2-triphenylethanol
CID 72994394
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene
CID 132820969
(2S)-4-methyl-2-(naphthalen-1-ylmethylideneamino)-1,1-diphenylpentan-1-ol
CID 101464213
1-naphthalen-1-yl-N-phenylmethanimine
CID 615538
(E)-N-[4,6-bis[(E)-naphthalen-1-ylmethylideneamino]-1,3,5-triazin-2-yl]-1-naphthalen-1-ylmethanimine
CID 22086741
N-(naphthalen-1-ylmethylidene)sulfamoyl fluoride
CID 175231621
N-[(Z)-naphthalen-1-ylmethylideneamino]-2-phenylacetamide
CID 5407611
N-[(E)-naphthalen-1-ylmethylideneamino]methanamine
CID 110337745
N-[(2S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-2-yl]acetamide
CID 46944283

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol?
The IUPAC name of (2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol (CID 101456318) is (2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol.
What is the SMILES notation for (2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol?
The canonical SMILES for (2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol is O[C@H]([C@H](Cc1ccccc1)/N=C/c1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol?
The InChIKey is PPGHZSMURAUTJE-POORMJJXSA-N. The full InChI is InChI=1S/C24H18F9NO/c25-21(26,22(27,28)23(29,30)24(31,32)33)20(35)19(13-15-7-2-1-3-8-15)34-14-17-11-6-10-16-9-4-5-12-18(16)17/h1-12,14,19-20,35H,13H2/b34-14+/t19-,20+/m0/s1.
What are the key properties of (2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol?
(2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol has a molecular weight of 507.40 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol is sourced from PubChem (CID 101456318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).