(2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol

C20H14F21NO — CID 99649617

IUPAC(2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol
SMILESO[C@H](CNCc1ccccc1)CC(F)(F)C(F)(F)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/C20H14F21NO/c21-11(22,6-10(43)8-42-7-9-4-2-1-3-5-9)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h1-5,10,42-43H,6-8H2/t10-/m0/s1
InChIKeyXNKAFQHJWDSXQT-JTQLQIEISA-N
MW683.30 g/mol
LogP7.81
Rot. Bonds14

About (2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol

(2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol (PubChem CID 99649617) has the molecular formula C20H14F21NO and a molecular weight of 683.30 g/mol. Its IUPAC name is (2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol
PubChem CID99649617
Molecular FormulaC20H14F21NO
Molecular Weight683.30 g/mol
Exact Mass683.07
IUPAC Name(2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol
SMILESO[C@H](CNCc1ccccc1)CC(F)(F)C(F)(F)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/C20H14F21NO/c21-11(22,6-10(43)8-42-7-9-4-2-1-3-5-9)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h1-5,10,42-43H,6-8H2/t10-/m0/s1
InChIKeyXNKAFQHJWDSXQT-JTQLQIEISA-N
XLogP7.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.30
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol with MolForge

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Related Compounds

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CID 98082111
6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluoro-1-phenyldodecan-4-ol
CID 162347931
(2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol
CID 98082100
(2R)-3-(benzylamino)-1,1,1-trifluoropropan-2-ol
CID 1477381
benzyl-bis(2-hydroxyethyl)-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)azanium
CID 101142280
(2R)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
CID 98082099
4-amino-1-(benzylamino)butan-2-ol
CID 112511959
(2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol
CID 131850472
(2S)-1-(benzylamino)propan-2-ol
CID 964914
(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267
(1R)-2-(benzylamino)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 94190174
3-(benzylamino)-2-[(benzylamino)methyl]-1,1,1-trifluoropropan-2-ol
CID 24809784

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol?
The IUPAC name of (2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol (CID 99649617) is (2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol.
What is the SMILES notation for (2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol?
The canonical SMILES for (2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol is O[C@H](CNCc1ccccc1)CC(F)(F)C(F)(F)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)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol?
The InChIKey is XNKAFQHJWDSXQT-JTQLQIEISA-N. The full InChI is InChI=1S/C20H14F21NO/c21-11(22,6-10(43)8-42-7-9-4-2-1-3-5-9)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h1-5,10,42-43H,6-8H2/t10-/m0/s1.
What are the key properties of (2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol?
(2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol has a molecular weight of 683.30 g/mol, XLogP of 7.81, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzylamino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol is sourced from PubChem (CID 99649617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).