2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol

C12H14BrF2NO — CID 138026647

IUPAC2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol
SMILESOCCNC(c1cc(F)c(Br)cc1F)C1CC1
InChIInChI=1S/C12H14BrF2NO/c13-9-6-10(14)8(5-11(9)15)12(7-1-2-7)16-3-4-17/h5-7,12,16-17H,1-4H2
InChIKeyPLBIREOSYFRXRB-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.76
Rot. Bonds5

About 2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol

2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol (PubChem CID 138026647) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol.

Molecular Properties

Compound Name2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol
PubChem CID138026647
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol
SMILESOCCNC(c1cc(F)c(Br)cc1F)C1CC1
InChIInChI=1S/C12H14BrF2NO/c13-9-6-10(14)8(5-11(9)15)12(7-1-2-7)16-3-4-17/h5-7,12,16-17H,1-4H2
InChIKeyPLBIREOSYFRXRB-UHFFFAOYSA-N
XLogP2.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.76
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

2-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]amino]ethanol
CID 115898278
N-[(4-bromo-2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]propan-1-amine
CID 107177844
N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine
CID 105398992
1-(4-bromo-2,5-difluorophenyl)-2-cyclobutylethanol
CID 103165469
1-(4-bromo-2,5-difluorophenyl)-2-cyclopropyl-N-methylpropan-1-amine
CID 83154592
1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 81331183
N-[(4-chloro-2,5-difluorophenyl)-cyclopentylmethyl]propan-1-amine
CID 115779199
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2,5-difluorobenzene
CID 103165898
1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine
CID 114457690
N-[cyclopropyl-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 62789509
[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane
CID 114458768
N-[(4-bromo-2-fluorophenyl)-cyclohexylmethyl]propan-1-amine
CID 114906699

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol?
The IUPAC name of 2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol (CID 138026647) is 2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol.
What is the SMILES notation for 2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol?
The canonical SMILES for 2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol is OCCNC(c1cc(F)c(Br)cc1F)C1CC1.
What is the InChIKey of 2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol?
The InChIKey is PLBIREOSYFRXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c13-9-6-10(14)8(5-11(9)15)12(7-1-2-7)16-3-4-17/h5-7,12,16-17H,1-4H2.
What are the key properties of 2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol?
2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol has a molecular weight of 306.15 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol is sourced from PubChem (CID 138026647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).