(2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol

C32H50FNO — CID 53343213

IUPAC(2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol
SMILESCCCCCCCCCCCCCCC[C@H](F)[C@H](O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H50FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-31(33)32(35)28-34(26-29-21-16-14-17-22-29)27-30-23-18-15-19-24-30/h14-19,21-24,31-32,35H,2-13,20,25-28H2,1H3/t31-,32+/m0/s1
InChIKeyMPCCPSMAZKQQSS-AJQTZOPKSA-N
MW483.76 g/mol
LogP8.87
Rot. Bonds21

About (2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol

(2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol (PubChem CID 53343213) has the molecular formula C32H50FNO and a molecular weight of 483.76 g/mol. Its IUPAC name is (2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol.

Molecular Properties

Compound Name(2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol
PubChem CID53343213
Molecular FormulaC32H50FNO
Molecular Weight483.76 g/mol
Exact Mass483.39
IUPAC Name(2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol
SMILESCCCCCCCCCCCCCCC[C@H](F)[C@H](O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H50FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-31(33)32(35)28-34(26-29-21-16-14-17-22-29)27-30-23-18-15-19-24-30/h14-19,21-24,31-32,35H,2-13,20,25-28H2,1H3/t31-,32+/m0/s1
InChIKeyMPCCPSMAZKQQSS-AJQTZOPKSA-N
XLogP8.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.76
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[Benzyl-[(3,4-difluorophenyl)methyl]amino]ethanol
CID 757598
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol?
The IUPAC name of (2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol (CID 53343213) is (2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol.
What is the SMILES notation for (2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol?
The canonical SMILES for (2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol is CCCCCCCCCCCCCCC[C@H](F)[C@H](O)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol?
The InChIKey is MPCCPSMAZKQQSS-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H50FNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-31(33)32(35)28-34(26-29-21-16-14-17-22-29)27-30-23-18-15-19-24-30/h14-19,21-24,31-32,35H,2-13,20,25-28H2,1H3/t31-,32+/m0/s1.
What are the key properties of (2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol?
(2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol has a molecular weight of 483.76 g/mol, XLogP of 8.87, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(dibenzylamino)-3-fluorooctadecan-2-ol is sourced from PubChem (CID 53343213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).