trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol

C18H27ClFNO — CID 18633111

IUPACtrans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol
SMILESCCN(CC)C[C@H]1CCCC[C@]1(O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C18H27ClFNO/c1-3-21(4-2)13-15-7-5-6-10-18(15,22)12-14-11-16(19)8-9-17(14)20/h8-9,11,15,22H,3-7,10,12-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyRXKLZFMBMCZFKE-QAPCUYQASA-N
MW327.87 g/mol
LogP4.28
Rot. Bonds6

About trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol

trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol (PubChem CID 18633111) has the molecular formula C18H27ClFNO and a molecular weight of 327.87 g/mol. Its IUPAC name is trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol
PubChem CID18633111
Molecular FormulaC18H27ClFNO
Molecular Weight327.87 g/mol
Exact Mass327.18
IUPAC Nametrans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol
SMILESCCN(CC)C[C@H]1CCCC[C@]1(O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C18H27ClFNO/c1-3-21(4-2)13-15-7-5-6-10-18(15,22)12-14-11-16(19)8-9-17(14)20/h8-9,11,15,22H,3-7,10,12-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyRXKLZFMBMCZFKE-QAPCUYQASA-N
XLogP4.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.87
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Clobutinol
CID 26937
Clobutinol Hydrochloride
CID 92876
WY 45,818
CID 132499
1-[1-(3,4-Dichloro-phenyl)-2-dimethylamino-ethyl]-cyclohexanol(HCl)
CID 146431
1-[1-(3-Chlorophenyl)-2-(dimethylamino)ethyl]cyclohexan-1-OL
CID 10265758
Cyclohexanol, 1-[1-(3-chlorophenyl)-2-(4-methyl-1-piperazinyl)ethyl]-
CID 10314993
1-(1-(4-Chlorophenyl)-2-(dimethylamino)ethyl)cyclohexanol
CID 13520310
1-[1-(3-Chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
CID 24895127
1-[(1S)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 24895131
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)butyl]piperidin-4-ol
CID 57403525
Cyclohexanol, 1-(m-chlorophenyl)-2-(dimethylaminomethyl)-
CID 3056581
1-[(1R)-1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
CID 24894906

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol (CID 18633111) is trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol is CCN(CC)C[C@H]1CCCC[C@]1(O)Cc1cc(Cl)ccc1F.
What is the InChIKey of trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol?
The InChIKey is RXKLZFMBMCZFKE-QAPCUYQASA-N. The full InChI is InChI=1S/C18H27ClFNO/c1-3-21(4-2)13-15-7-5-6-10-18(15,22)12-14-11-16(19)8-9-17(14)20/h8-9,11,15,22H,3-7,10,12-13H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol?
trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol has a molecular weight of 327.87 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol is sourced from PubChem (CID 18633111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).