4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol

C13H16BrF2NO — CID 106265494

IUPAC4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
SMILESNC1CCC(O)(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C13H16BrF2NO/c14-10-1-2-11(15)9(12(10)16)7-13(18)5-3-8(17)4-6-13/h1-2,8,18H,3-7,17H2
InChIKeyLKNKJAMYKMOXLB-UHFFFAOYSA-N
MW320.18 g/mol
LogP2.90
Rot. Bonds2

About 4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol

4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol (PubChem CID 106265494) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is 4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
PubChem CID106265494
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
SMILESNC1CCC(O)(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C13H16BrF2NO/c14-10-1-2-11(15)9(12(10)16)7-13(18)5-3-8(17)4-6-13/h1-2,8,18H,3-7,17H2
InChIKeyLKNKJAMYKMOXLB-UHFFFAOYSA-N
XLogP2.90
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.90
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-[(3-bromo-2,6-difluorophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 106265387
3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol
CID 114165872
4-bromo-3-fluoro-2-[(1-hydroxycyclopropyl)methyl]phenol
CID 117406412
1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 106263515
3-[(3-bromo-2,6-difluorophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 106273565
[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methanol
CID 106273685
4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol
CID 106265398
1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 106264797
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine
CID 106265793
1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 114166852
[1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylcyclohexyl]methanamine
CID 106273588
2-[(3-bromo-2,6-difluorophenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 106273551

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol?
The IUPAC name of 4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol (CID 106265494) is 4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol is NC1CCC(O)(Cc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of 4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol?
The InChIKey is LKNKJAMYKMOXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c14-10-1-2-11(15)9(12(10)16)7-13(18)5-3-8(17)4-6-13/h1-2,8,18H,3-7,17H2.
What are the key properties of 4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol?
4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol has a molecular weight of 320.18 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 106265494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).