(4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol

C21H28FNO2 — CID 90346591

IUPAC(4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol
SMILESCc1ccc([C@H](C)NCC[C@](O)(CCCO)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H28FNO2/c1-16-4-6-18(7-5-16)17(2)23-14-13-21(25,12-3-15-24)19-8-10-20(22)11-9-19/h4-11,17,23-25H,3,12-15H2,1-2H3/t17-,21+/m0/s1
InChIKeyBJHRRPZNKJJMKW-LAUBAEHRSA-N
MW345.46 g/mol
LogP3.84
Rot. Bonds9

About (4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol

(4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol (PubChem CID 90346591) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is (4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol.

Molecular Properties

Compound Name(4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol
PubChem CID90346591
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC Name(4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol
SMILESCc1ccc([C@H](C)NCC[C@](O)(CCCO)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H28FNO2/c1-16-4-6-18(7-5-16)17(2)23-14-13-21(25,12-3-15-24)19-8-10-20(22)11-9-19/h4-11,17,23-25H,3,12-15H2,1-2H3/t17-,21+/m0/s1
InChIKeyBJHRRPZNKJJMKW-LAUBAEHRSA-N
XLogP3.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol?
The IUPAC name of (4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol (CID 90346591) is (4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol.
What is the SMILES notation for (4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol?
The canonical SMILES for (4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol is Cc1ccc([C@H](C)NCC[C@](O)(CCCO)c2ccc(F)cc2)cc1.
What is the InChIKey of (4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol?
The InChIKey is BJHRRPZNKJJMKW-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-16-4-6-18(7-5-16)17(2)23-14-13-21(25,12-3-15-24)19-8-10-20(22)11-9-19/h4-11,17,23-25H,3,12-15H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of (4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol?
(4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol has a molecular weight of 345.46 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-fluorophenyl)-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]hexane-1,4-diol is sourced from PubChem (CID 90346591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).