(2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol

C24H16F17NO — CID 101456316

IUPAC(2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol
SMILESO[C@@H]([C@H](Cc1ccccc1)/N=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H16F17NO/c25-17(26,16(43)15(11-13-7-3-1-4-8-13)42-12-14-9-5-2-6-10-14)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h1-10,12,15-16,43H,11H2/b42-12+/t15-,16-/m0/s1
InChIKeyOIOFFESAIYYZQD-RTCOHXDASA-N
MW657.36 g/mol
LogP8.09
Rot. Bonds12

About (2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol

(2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol (PubChem CID 101456316) has the molecular formula C24H16F17NO and a molecular weight of 657.36 g/mol. Its IUPAC name is (2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol
PubChem CID101456316
Molecular FormulaC24H16F17NO
Molecular Weight657.36 g/mol
Exact Mass657.10
IUPAC Name(2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol
SMILESO[C@@H]([C@H](Cc1ccccc1)/N=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H16F17NO/c25-17(26,16(43)15(11-13-7-3-1-4-8-13)42-12-14-9-5-2-6-10-14)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h1-10,12,15-16,43H,11H2/b42-12+/t15-,16-/m0/s1
InChIKeyOIOFFESAIYYZQD-RTCOHXDASA-N
XLogP8.09
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.36
LogP ≤ 58.09
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'}

Analyze (2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol with MolForge

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Related Compounds

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CID 208995
2-((p-Methylbenzylidene)amino)-3-phenyl-1-propanol
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2-(Benzylideneamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 134883923
2-(Benzylideneamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
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2-(Benzylideneamino)-1-phenyl-1-propanol
CID 3342267
(betaR)-beta-[(Phenylmethylene)amino]benzeneethanol
CID 10911227
trans-2-(Benzylidenamino)-cyclohexanol
CID 15737537
(S)-N-Benzylidene-1-methoxy-3-phenylpropan-2-amine
CID 383468
(2S,3R)-2-amino-4,4-difluoro-1,6-diphenylhexan-3-ol
CID 10924755
2-Amino-4,4-difluoro-1,6-diphenylhexan-3-ol
CID 19786845
1-(Benzhydrylideneamino)-1-(3,4-difluorophenyl)propan-2-ol
CID 22049431
2-Azido-4-fluoro-1,5-diphenylpentan-3-ol
CID 22910080

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol?
The IUPAC name of (2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol (CID 101456316) is (2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol.
What is the SMILES notation for (2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol?
The canonical SMILES for (2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol is O[C@@H]([C@H](Cc1ccccc1)/N=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol?
The InChIKey is OIOFFESAIYYZQD-RTCOHXDASA-N. The full InChI is InChI=1S/C24H16F17NO/c25-17(26,16(43)15(11-13-7-3-1-4-8-13)42-12-14-9-5-2-6-10-14)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h1-10,12,15-16,43H,11H2/b42-12+/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol?
(2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol has a molecular weight of 657.36 g/mol, XLogP of 8.09, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-3-ol is sourced from PubChem (CID 101456316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).