2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol

C14H18BrF2NO — CID 114166335

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol
SMILESOCCN(Cc1c(F)ccc(Br)c1F)C1CCCC1
InChIInChI=1S/C14H18BrF2NO/c15-12-5-6-13(16)11(14(12)17)9-18(7-8-19)10-3-1-2-4-10/h5-6,10,19H,1-4,7-9H2
InChIKeyTVRMHVHTNOVOSL-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.46
Rot. Bonds5

About 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol

2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol (PubChem CID 114166335) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol
PubChem CID114166335
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol
SMILESOCCN(Cc1c(F)ccc(Br)c1F)C1CCCC1
InChIInChI=1S/C14H18BrF2NO/c15-12-5-6-13(16)11(14(12)17)9-18(7-8-19)10-3-1-2-4-10/h5-6,10,19H,1-4,7-9H2
InChIKeyTVRMHVHTNOVOSL-UHFFFAOYSA-N
XLogP3.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine
CID 106272497
2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]acetonitrile
CID 106264001
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylcyclopropanamine
CID 106268507
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 120835456
2-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]ethanol
CID 61036825
2-[(2-bromo-5-methoxyphenyl)methyl-cyclopentylamino]ethanol
CID 65326761
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106264936
2-[(2-bromo-4-fluorophenyl)methyl-cyclobutylamino]ethanol
CID 102676936
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 106264854
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665
2-[(4-chloro-2-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 114858042
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 106268675

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol (CID 114166335) is 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol is OCCN(Cc1c(F)ccc(Br)c1F)C1CCCC1.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol?
The InChIKey is TVRMHVHTNOVOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c15-12-5-6-13(16)11(14(12)17)9-18(7-8-19)10-3-1-2-4-10/h5-6,10,19H,1-4,7-9H2.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol?
2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol has a molecular weight of 334.20 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol is sourced from PubChem (CID 114166335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).