1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol

C16H23ClFNO — CID 13233408

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol
SMILESCN(C)CC1CCCCC1(O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H23ClFNO/c1-19(2)11-12-6-3-4-9-16(12,20)10-13-14(17)7-5-8-15(13)18/h5,7-8,12,20H,3-4,6,9-11H2,1-2H3
InChIKeyBKQHTJRHVYTXPA-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.50
Rot. Bonds4

About 1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol

1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol (PubChem CID 13233408) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol
PubChem CID13233408
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol
SMILESCN(C)CC1CCCCC1(O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H23ClFNO/c1-19(2)11-12-6-3-4-9-16(12,20)10-13-14(17)7-5-8-15(13)18/h5,7-8,12,20H,3-4,6,9-11H2,1-2H3
InChIKeyBKQHTJRHVYTXPA-UHFFFAOYSA-N
XLogP3.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol (CID 13233408) is 1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol is CN(C)CC1CCCCC1(O)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol?
The InChIKey is BKQHTJRHVYTXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-19(2)11-12-6-3-4-9-16(12,20)10-13-14(17)7-5-8-15(13)18/h5,7-8,12,20H,3-4,6,9-11H2,1-2H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol?
1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol has a molecular weight of 299.82 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-2-[(dimethylamino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 13233408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).