1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol

C26H36FNO2 — CID 23105803

IUPAC1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
SMILESCN(C)CC1CC(OCc2ccc(F)cc2)CCC1(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H36FNO2/c1-25(2,3)20-8-10-21(11-9-20)26(29)15-14-24(16-22(26)17-28(4)5)30-18-19-6-12-23(27)13-7-19/h6-13,22,24,29H,14-18H2,1-5H3
InChIKeyQCURBXWRSOPXHT-UHFFFAOYSA-N
MW413.58 g/mol
LogP5.26
Rot. Bonds6

About 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol

1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol (PubChem CID 23105803) has the molecular formula C26H36FNO2 and a molecular weight of 413.58 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
PubChem CID23105803
Molecular FormulaC26H36FNO2
Molecular Weight413.58 g/mol
Exact Mass413.27
IUPAC Name1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
SMILESCN(C)CC1CC(OCc2ccc(F)cc2)CCC1(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H36FNO2/c1-25(2,3)20-8-10-21(11-9-20)26(29)15-14-24(16-22(26)17-28(4)5)30-18-19-6-12-23(27)13-7-19/h6-13,22,24,29H,14-18H2,1-5H3
InChIKeyQCURBXWRSOPXHT-UHFFFAOYSA-N
XLogP5.26
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(dimethylamino)methyl]-1-(3-fluorophenyl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
CID 23105880
3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol
CID 66606904
1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
CID 23105707
2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-thiophen-2-ylcyclohexan-1-ol
CID 23105744
2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol
CID 23105839
3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol
CID 124603005
1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 10272836
1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 10112718
4-[(4-fluorophenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol
CID 69134846
(1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
CID 67641634
2-[(dimethylamino)methyl]-1-[(3-methoxyphenyl)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 23105820
1-(3-chloro-4-fluorophenyl)-4-[(4-chlorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 23105735

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol (CID 23105803) is 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol is CN(C)CC1CC(OCc2ccc(F)cc2)CCC1(O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
The InChIKey is QCURBXWRSOPXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FNO2/c1-25(2,3)20-8-10-21(11-9-20)26(29)15-14-24(16-22(26)17-28(4)5)30-18-19-6-12-23(27)13-7-19/h6-13,22,24,29H,14-18H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol has a molecular weight of 413.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol is sourced from PubChem (CID 23105803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).