trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol

C15H20Cl2FNO — CID 71039378

IUPACtrans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol
SMILESCN(C)C[C@@]1(F)CCCC[C@]1(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2FNO/c1-19(2)10-14(18)7-3-4-8-15(14,20)11-5-6-12(16)13(17)9-11/h5-6,9,20H,3-4,7-8,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyOPTVTSHZMZHJSW-GJZGRUSLSA-N
MW320.24 g/mol
LogP4.02
Rot. Bonds3

About trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol

trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol (PubChem CID 71039378) has the molecular formula C15H20Cl2FNO and a molecular weight of 320.24 g/mol. Its IUPAC name is trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol
PubChem CID71039378
Molecular FormulaC15H20Cl2FNO
Molecular Weight320.24 g/mol
Exact Mass319.09
IUPAC Nametrans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol
SMILESCN(C)C[C@@]1(F)CCCC[C@]1(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2FNO/c1-19(2)10-14(18)7-3-4-8-15(14,20)11-5-6-12(16)13(17)9-11/h5-6,9,20H,3-4,7-8,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyOPTVTSHZMZHJSW-GJZGRUSLSA-N
XLogP4.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]-N,N-dimethylmethanamine
CID 69329467
1-[1-(3,4-dichlorophenyl)-3,3-difluorocyclohexyl]-N,N-dimethylmethanamine
CID 68674928
trans-(1S,2R)-2-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 58954805
1-[(1R,2S)-1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N,N-dimethylmethanamine
CID 58954957
1-[1-(3,4-dichlorophenyl)-4-fluorocyclohexyl]-N,N-dimethylmethanamine
CID 68673889
cis-(1R,3S)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol;cis-(1S,3R)-3-(3,4-dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol
CID 157186066
1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol
CID 65085693
N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine
CID 123183456
1,2-dichloro-4-(1-methylcyclopropyl)benzene;ethane;propane
CID 143403247
2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1S,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;cis-(1R,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexan-1-ol;methane
CID 159871418
N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylcyclohexanamine
CID 23292612
1-[1-(3,4-dichlorophenyl)cyclohexyl]ethanimine
CID 87537305

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol (CID 71039378) is trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol is CN(C)C[C@@]1(F)CCCC[C@]1(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol?
The InChIKey is OPTVTSHZMZHJSW-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H20Cl2FNO/c1-19(2)10-14(18)7-3-4-8-15(14,20)11-5-6-12(16)13(17)9-11/h5-6,9,20H,3-4,7-8,10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol?
trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol has a molecular weight of 320.24 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]-2-fluorocyclohexan-1-ol is sourced from PubChem (CID 71039378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).