cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol

C16H23ClFNO — CID 70371666

IUPACcis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol
SMILESCC(C)(N)[C@@H]1CCCC[C@@]1(O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C16H23ClFNO/c1-15(2,19)14-5-3-4-8-16(14,20)10-11-6-7-12(17)9-13(11)18/h6-7,9,14,20H,3-5,8,10,19H2,1-2H3/t14-,16+/m0/s1
InChIKeyMXQRJRIJANYMNS-GOEBONIOSA-N
MW299.82 g/mol
LogP3.68
Rot. Bonds3

About cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol

cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol (PubChem CID 70371666) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol
PubChem CID70371666
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC Namecis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol
SMILESCC(C)(N)[C@@H]1CCCC[C@@]1(O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C16H23ClFNO/c1-15(2,19)14-5-3-4-8-16(14,20)10-11-6-7-12(17)9-13(11)18/h6-7,9,14,20H,3-5,8,10,19H2,1-2H3/t14-,16+/m0/s1
InChIKeyMXQRJRIJANYMNS-GOEBONIOSA-N
XLogP3.68
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-[(5-Chloro-2-fluorophenyl)methyl]-2-propan-2-ylcyclohexan-1-ol
CID 103047751
1-[(5-Chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 13233400
1-[(2-Chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 13233408
1-[(4-Chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 13233414
1-[(5-Chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol
CID 13233425
1-[(5-Chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol
CID 13233435
1-[(2-Chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-6-methylcyclohexan-1-ol
CID 17937823
trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-(diethylaminomethyl)cyclohexan-1-ol
CID 18633111
2-(4-Aminoheptan-4-yl)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol
CID 19862204
2-(2-Aminopropan-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexan-1-ol
CID 19862215
2-(2-Aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol
CID 19862227
2-(2-Aminopropan-2-yl)-1-[(5-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol
CID 19862239

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol (CID 70371666) is cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol is CC(C)(N)[C@@H]1CCCC[C@@]1(O)Cc1ccc(Cl)cc1F.
What is the InChIKey of cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol?
The InChIKey is MXQRJRIJANYMNS-GOEBONIOSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-15(2,19)14-5-3-4-8-16(14,20)10-11-6-7-12(17)9-13(11)18/h6-7,9,14,20H,3-5,8,10,19H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol?
cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol has a molecular weight of 299.82 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2-aminopropan-2-yl)-1-[(4-chloro-2-fluorophenyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 70371666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).