2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol

C24H30F3NO2 — CID 22447889

IUPAC2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol
SMILESCOc1cccc(CC2(O)CCCCC2C(c2ccc(C(F)(F)F)cc2)N(C)C)c1
InChIInChI=1S/C24H30F3NO2/c1-28(2)22(18-10-12-19(13-11-18)24(25,26)27)21-9-4-5-14-23(21,29)16-17-7-6-8-20(15-17)30-3/h6-8,10-13,15,21-22,29H,4-5,9,14,16H2,1-3H3
InChIKeyCCKKTKNWBURFRJ-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.48
Rot. Bonds6

About 2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol

2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol (PubChem CID 22447889) has the molecular formula C24H30F3NO2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol
PubChem CID22447889
Molecular FormulaC24H30F3NO2
Molecular Weight421.50 g/mol
Exact Mass421.22
IUPAC Name2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol
SMILESCOc1cccc(CC2(O)CCCCC2C(c2ccc(C(F)(F)F)cc2)N(C)C)c1
InChIInChI=1S/C24H30F3NO2/c1-28(2)22(18-10-12-19(13-11-18)24(25,26)27)21-9-4-5-14-23(21,29)16-17-7-6-8-20(15-17)30-3/h6-8,10-13,15,21-22,29H,4-5,9,14,16H2,1-3H3
InChIKeyCCKKTKNWBURFRJ-UHFFFAOYSA-N
XLogP5.48
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2-[dimethylamino(naphthalen-2-yl)methyl]cyclohexan-1-ol;hydrochloride
CID 131723357
1-benzyl-2-[(4-bromophenyl)-(dimethylamino)methyl]cyclohexan-1-ol;hydrochloride
CID 131723349
2-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol
CID 65149544
1-[[1-(chloromethyl)cyclopentyl]methyl]-3-methoxybenzene
CID 66034461
1-[(3-methoxyphenyl)methyl]cyclopropan-1-ol
CID 62669869
2-[(dimethylamino)methyl]-1-[(3-methoxyphenyl)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 23105820
1-[(3-methoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-ol
CID 79862440
2,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol
CID 65153585
N-[(3-methoxyphenyl)methyl]-N-methyl-4-propan-2-ylcyclohexan-1-amine
CID 129034350
1-[(1-fluorocyclobutyl)methyl]-3-methoxybenzene
CID 84720329
1-[(3-methoxyphenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81313487
8-[(3-methoxyphenyl)methyl]tricyclo[5.2.1.02,6]decan-8-ol
CID 65147340

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol?
The IUPAC name of 2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol (CID 22447889) is 2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol is COc1cccc(CC2(O)CCCCC2C(c2ccc(C(F)(F)F)cc2)N(C)C)c1.
What is the InChIKey of 2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol?
The InChIKey is CCKKTKNWBURFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO2/c1-28(2)22(18-10-12-19(13-11-18)24(25,26)27)21-9-4-5-14-23(21,29)16-17-7-6-8-20(15-17)30-3/h6-8,10-13,15,21-22,29H,4-5,9,14,16H2,1-3H3.
What are the key properties of 2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol?
2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol has a molecular weight of 421.50 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino-[4-(trifluoromethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 22447889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).