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

C20H16F9NO — CID 101456320

IUPAC(2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol
SMILESO[C@H]([C@H](Cc1ccccc1)/N=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16F9NO/c21-17(22,18(23,24)19(25,26)20(27,28)29)16(31)15(11-13-7-3-1-4-8-13)30-12-14-9-5-2-6-10-14/h1-10,12,15-16,31H,11H2/b30-12+/t15-,16+/m0/s1
InChIKeyGYLRXLWBSSWRQO-PTJXPBROSA-N
MW457.34 g/mol
LogP5.55
Rot. Bonds8

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

(2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol (PubChem CID 101456320) has the molecular formula C20H16F9NO and a molecular weight of 457.34 g/mol. Its IUPAC name is (2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol
PubChem CID101456320
Molecular FormulaC20H16F9NO
Molecular Weight457.34 g/mol
Exact Mass457.11
IUPAC Name(2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol
SMILESO[C@H]([C@H](Cc1ccccc1)/N=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16F9NO/c21-17(22,18(23,24)19(25,26)20(27,28)29)16(31)15(11-13-7-3-1-4-8-13)30-12-14-9-5-2-6-10-14/h1-10,12,15-16,31H,11H2/b30-12+/t15-,16+/m0/s1
InChIKeyGYLRXLWBSSWRQO-PTJXPBROSA-N
XLogP5.55
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 55.55
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)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol
CID 101456318
2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol
CID 22284216
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene
CID 132820969
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
1-(benzylideneamino)ethanol
CID 66697160
1-phenyl-N-[(2R)-1-phenylbutan-2-yl]methanimine
CID 101228491
N-[(2S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-2-yl]acetamide
CID 46944283
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
CID 70622231
(2R,3R)-3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol
CID 28820182
(E)-N-(1-diethoxyphosphoryl-2-phenylethyl)-1-phenylmethanimine
CID 14908454
N-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1-phenylmethanimine
CID 15397255

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol?
The IUPAC name of (2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol (CID 101456320) is (2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol.
What is the SMILES notation for (2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol?
The canonical SMILES for (2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol is O[C@H]([C@H](Cc1ccccc1)/N=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol?
The InChIKey is GYLRXLWBSSWRQO-PTJXPBROSA-N. The full InChI is InChI=1S/C20H16F9NO/c21-17(22,18(23,24)19(25,26)20(27,28)29)16(31)15(11-13-7-3-1-4-8-13)30-12-14-9-5-2-6-10-14/h1-10,12,15-16,31H,11H2/b30-12+/t15-,16+/m0/s1.
What are the key properties of (2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol?
(2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol has a molecular weight of 457.34 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol is sourced from PubChem (CID 101456320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).