(3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol

C22H30FNO — CID 53343018

IUPAC(3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol
SMILESCC(C)[C@@H]([C@@H](O)C(C)(C)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H30FNO/c1-17(2)20(21(25)22(3,4)23)24(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,20-21,25H,15-16H2,1-4H3/t20-,21+/m0/s1
InChIKeyHUHPIUKLVKZPTC-LEWJYISDSA-N
MW343.49 g/mol
LogP4.82
Rot. Bonds8

About (3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol

(3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol (PubChem CID 53343018) has the molecular formula C22H30FNO and a molecular weight of 343.49 g/mol. Its IUPAC name is (3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol
PubChem CID53343018
Molecular FormulaC22H30FNO
Molecular Weight343.49 g/mol
Exact Mass343.23
IUPAC Name(3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol
SMILESCC(C)[C@@H]([C@@H](O)C(C)(C)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H30FNO/c1-17(2)20(21(25)22(3,4)23)24(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,20-21,25H,15-16H2,1-4H3/t20-,21+/m0/s1
InChIKeyHUHPIUKLVKZPTC-LEWJYISDSA-N
XLogP4.82
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 22657
1-(Diphenylmethyl)azetidin-3-ol
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N-Benzyl-N-methylethanolamine
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(3R,4R)-1-[(4-fluorophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 449639
trans-1-(4-Fluorobenzyl)-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 9999116
[(2R)-1,4-dibenzylpiperazin-2-yl]methanol
CID 9994741
2-[(2-Fluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 783973
(R)-(-)-1-Benzyl-3-hydroxypiperidine
CID 693761
(1R,2R)-2-(benzylamino)cyclohexanol
CID 2724650
Benzyl(2-hydroxyethyl)dimethylammonium chloride
CID 3014549
3-(Dibenzylamino)-1-propanol
CID 4437007

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol?
The IUPAC name of (3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol (CID 53343018) is (3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol.
What is the SMILES notation for (3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol?
The canonical SMILES for (3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol is CC(C)[C@@H]([C@@H](O)C(C)(C)F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol?
The InChIKey is HUHPIUKLVKZPTC-LEWJYISDSA-N. The full InChI is InChI=1S/C22H30FNO/c1-17(2)20(21(25)22(3,4)23)24(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,20-21,25H,15-16H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of (3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol?
(3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol has a molecular weight of 343.49 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(dibenzylamino)-2-fluoro-2,5-dimethylhexan-3-ol is sourced from PubChem (CID 53343018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).