1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol

C26H37F2NO — CID 21411075

IUPAC1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol
SMILESCC(C)CCN(CCC(C)C)CC(O)CC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H37F2NO/c1-19(2)13-15-29(16-14-20(3)4)18-25(30)17-26(21-5-9-23(27)10-6-21)22-7-11-24(28)12-8-22/h5-12,19-20,25-26,30H,13-18H2,1-4H3
InChIKeyDRKIDHQKZOQGCZ-UHFFFAOYSA-N
MW417.58 g/mol
LogP6.24
Rot. Bonds12

About 1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol

1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol (PubChem CID 21411075) has the molecular formula C26H37F2NO and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol.

Molecular Properties

Compound Name1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol
PubChem CID21411075
Molecular FormulaC26H37F2NO
Molecular Weight417.58 g/mol
Exact Mass417.28
IUPAC Name1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol
SMILESCC(C)CCN(CCC(C)C)CC(O)CC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H37F2NO/c1-19(2)13-15-29(16-14-20(3)4)18-25(30)17-26(21-5-9-23(27)10-6-21)22-7-11-24(28)12-8-22/h5-12,19-20,25-26,30H,13-18H2,1-4H3
InChIKeyDRKIDHQKZOQGCZ-UHFFFAOYSA-N
XLogP6.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(-)-Vesamicol
CID 659840
Vesamicol
CID 5662
(-)-trans-4-(4'-Fluorophenyl)-3-hydroxymethyl-N-methylpiperidine
CID 2734218
Vesamicol hydrochloride
CID 212231
(1S,2S)-2-(4-Phenyl-1-piperidinyl)cyclohexanol
CID 833992
Piperidinium, 1-(3-hydroxy-5-methyl-4-phenylhexyl)-1-methyl-, bromide (1:1)
CID 10619
Vesamicol hydrochloride, (+/-)-
CID 6603219
Cyclohexanol, 2-(4-(phenylmethyl)-1-piperidinyl)-, trans-(+-)-
CID 3078230
4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine
CID 10176880
Piperazine derivative, 10
CID 71463395
1-(4-Phenyl-piperidin-1-yl)-butan-2-ol
CID 3078235
1-(3-Iodo-phenyl)-3-(4-phenyl-piperidin-1-yl)-propan-2-ol
CID 15230466

Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol?
The IUPAC name of 1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol (CID 21411075) is 1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol.
What is the SMILES notation for 1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol?
The canonical SMILES for 1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol is CC(C)CCN(CCC(C)C)CC(O)CC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol?
The InChIKey is DRKIDHQKZOQGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2NO/c1-19(2)13-15-29(16-14-20(3)4)18-25(30)17-26(21-5-9-23(27)10-6-21)22-7-11-24(28)12-8-22/h5-12,19-20,25-26,30H,13-18H2,1-4H3.
What are the key properties of 1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol?
1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol has a molecular weight of 417.58 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-methylbutyl)amino]-4,4-bis(4-fluorophenyl)butan-2-ol is sourced from PubChem (CID 21411075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).