2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol

C23H28F3NO2 — CID 18935039

IUPAC2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol
SMILESCN(C)CC1CCC(C(F)(F)F)CC1(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H28F3NO2/c1-27(2)15-20-12-11-19(23(24,25)26)14-22(20,28)18-9-6-10-21(13-18)29-16-17-7-4-3-5-8-17/h3-10,13,19-20,28H,11-12,14-16H2,1-2H3
InChIKeyDHCUVMLCOGVFJY-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.99
Rot. Bonds6

About 2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol

2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 18935039) has the molecular formula C23H28F3NO2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol
PubChem CID18935039
Molecular FormulaC23H28F3NO2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol
SMILESCN(C)CC1CCC(C(F)(F)F)CC1(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H28F3NO2/c1-27(2)15-20-12-11-19(23(24,25)26)14-22(20,28)18-9-6-10-21(13-18)29-16-17-7-4-3-5-8-17/h3-10,13,19-20,28H,11-12,14-16H2,1-2H3
InChIKeyDHCUVMLCOGVFJY-UHFFFAOYSA-N
XLogP4.99
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol
CID 15050161
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177307664
3-[(1R,2R,5R)-2-[(dimethylamino)methyl]-1-hydroxy-5-methylcyclohexyl]phenol
CID 150361080
2-benzyl-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 22221697
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 156703355
(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol
CID 149029383
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 10112718
3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
CID 123593533
(1R)-2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrobromide
CID 155890264

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of 2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol (CID 18935039) is 2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for 2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol is CN(C)CC1CCC(C(F)(F)F)CC1(O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is DHCUVMLCOGVFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO2/c1-27(2)15-20-12-11-19(23(24,25)26)14-22(20,28)18-9-6-10-21(13-18)29-16-17-7-4-3-5-8-17/h3-10,13,19-20,28H,11-12,14-16H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol?
2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 407.48 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 18935039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).