1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol

C16H22Cl2FNO — CID 65116917

IUPAC1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNC(C)c2c(Cl)ccc(F)c2Cl)C1
InChIInChI=1S/C16H22Cl2FNO/c1-10-4-3-7-16(21,8-10)9-20-11(2)14-12(17)5-6-13(19)15(14)18/h5-6,10-11,20-21H,3-4,7-9H2,1-2H3
InChIKeyXJACPONPJYYICC-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.72
Rot. Bonds4

About 1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol

1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol (PubChem CID 65116917) has the molecular formula C16H22Cl2FNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol
PubChem CID65116917
Molecular FormulaC16H22Cl2FNO
Molecular Weight334.26 g/mol
Exact Mass333.11
IUPAC Name1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNC(C)c2c(Cl)ccc(F)c2Cl)C1
InChIInChI=1S/C16H22Cl2FNO/c1-10-4-3-7-16(21,8-10)9-20-11(2)14-12(17)5-6-13(19)15(14)18/h5-6,10-11,20-21H,3-4,7-9H2,1-2H3
InChIKeyXJACPONPJYYICC-UHFFFAOYSA-N
XLogP4.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichloro-3-fluorophenyl)-N-[(1-methylcyclopentyl)methyl]ethanamine
CID 55259288
1-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol
CID 65117105
2-[1-[(1-hydroxy-3-methylcyclohexyl)methylamino]ethyl]phenol
CID 65116717
3-methyl-1-[[1-(5-methylfuran-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 65116819
3-methyl-1-[[1-(2-methylphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 65116779
3-chloro-4-fluoro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]benzenesulfonamide
CID 65121305
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567768
2-[1-[(1-hydroxy-3-methylcyclohexyl)methylamino]ethyl]-4-methylphenol
CID 65117008
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine
CID 43545096
1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54932036
3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 103271297
1-[(6-amino-2,3-difluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 65116653

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol (CID 65116917) is 1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol is CC1CCCC(O)(CNC(C)c2c(Cl)ccc(F)c2Cl)C1.
What is the InChIKey of 1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol?
The InChIKey is XJACPONPJYYICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2FNO/c1-10-4-3-7-16(21,8-10)9-20-11(2)14-12(17)5-6-13(19)15(14)18/h5-6,10-11,20-21H,3-4,7-9H2,1-2H3.
What are the key properties of 1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol?
1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol has a molecular weight of 334.26 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 65116917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).