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

C28H18F17NO — CID 101464203

IUPAC(2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol
SMILESO[C@@H]([C@H](Cc1ccccc1)/N=C/c1ccc2ccccc2c1)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/C28H18F17NO/c29-21(30,22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45)20(47)19(13-15-6-2-1-3-7-15)46-14-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,14,19-20,47H,13H2/b46-14+/t19-,20-/m0/s1
InChIKeyHCFDAPCUCBRVCG-YTYYPMRHSA-N
MW707.42 g/mol
LogP9.24
Rot. Bonds12

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

(2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol (PubChem CID 101464203) has the molecular formula C28H18F17NO and a molecular weight of 707.42 g/mol. Its IUPAC name is (2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol.

Molecular Properties

Compound Name(2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol
PubChem CID101464203
Molecular FormulaC28H18F17NO
Molecular Weight707.42 g/mol
Exact Mass707.11
IUPAC Name(2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol
SMILESO[C@@H]([C@H](Cc1ccccc1)/N=C/c1ccc2ccccc2c1)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/C28H18F17NO/c29-21(30,22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45)20(47)19(13-15-6-2-1-3-7-15)46-14-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,14,19-20,47H,13H2/b46-14+/t19-,20-/m0/s1
InChIKeyHCFDAPCUCBRVCG-YTYYPMRHSA-N
XLogP9.24
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.42
LogP ≤ 59.24
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)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol with MolForge

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Related Compounds

5-[(2,6-Dimethylphenyl)methylideneamino]-4-(2-fluoropropyl)-4-[4-(trifluoromethyl)phenyl]heptan-3-ol
CID 124013900
1-[3,5-Bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol
CID 144670134
(r)-2-((Anthracen-10-yl)methyleneamino)butan-1-ol
CID 129729405
2-[(Naphthalen-1-ylmethylene)amino]-1-phenylethan1-ol
CID 134159652
(1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol
CID 139186315
(2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylundecan-3-ol
CID 24773223
(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
(2S,3R)-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 101456317
(2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol
CID 101456318
(2S,3S)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol
CID 101456319
(2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol
CID 101456320
(2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol
CID 101456321

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol?
The IUPAC name of (2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol (CID 101464203) is (2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol.
What is the SMILES notation for (2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol?
The canonical SMILES for (2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol is O[C@@H]([C@H](Cc1ccccc1)/N=C/c1ccc2ccccc2c1)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)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol?
The InChIKey is HCFDAPCUCBRVCG-YTYYPMRHSA-N. The full InChI is InChI=1S/C28H18F17NO/c29-21(30,22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45)20(47)19(13-15-6-2-1-3-7-15)46-14-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,14,19-20,47H,13H2/b46-14+/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol?
(2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol has a molecular weight of 707.42 g/mol, XLogP of 9.24, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol is sourced from PubChem (CID 101464203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).