1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol

C14H19BrFNO — CID 58852375

IUPAC1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol
SMILESCN(C)C1CCC(O)(c2cccc(Br)c2F)CC1
InChIInChI=1S/C14H19BrFNO/c1-17(2)10-6-8-14(18,9-7-10)11-4-3-5-12(15)13(11)16/h3-5,10,18H,6-9H2,1-2H3
InChIKeyLBKCXLVVHFFXEO-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.28
Rot. Bonds2

About 1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol

1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol (PubChem CID 58852375) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol
PubChem CID58852375
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol
SMILESCN(C)C1CCC(O)(c2cccc(Br)c2F)CC1
InChIInChI=1S/C14H19BrFNO/c1-17(2)10-6-8-14(18,9-7-10)11-4-3-5-12(15)13(11)16/h3-5,10,18H,6-9H2,1-2H3
InChIKeyLBKCXLVVHFFXEO-UHFFFAOYSA-N
XLogP3.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol (CID 58852375) is 1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol is CN(C)C1CCC(O)(c2cccc(Br)c2F)CC1.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol?
The InChIKey is LBKCXLVVHFFXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-17(2)10-6-8-14(18,9-7-10)11-4-3-5-12(15)13(11)16/h3-5,10,18H,6-9H2,1-2H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol?
1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol has a molecular weight of 316.21 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-4-(dimethylamino)cyclohexan-1-ol is sourced from PubChem (CID 58852375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).