1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine

C12H14BrF2NO — CID 65156453

IUPAC1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine
SMILESNC(CC1CCCO1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H14BrF2NO/c13-9-6-10(14)8(5-11(9)15)12(16)4-7-2-1-3-17-7/h5-7,12H,1-4,16H2
InChIKeyULEMITUFSVLWEV-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.30
Rot. Bonds3

About 1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine

1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine (PubChem CID 65156453) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine
PubChem CID65156453
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine
SMILESNC(CC1CCCO1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H14BrF2NO/c13-9-6-10(14)8(5-11(9)15)12(16)4-7-2-1-3-17-7/h5-7,12H,1-4,16H2
InChIKeyULEMITUFSVLWEV-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.30
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

1-(4-fluoro-2-methylphenyl)-2-(oxolan-2-yl)ethanamine
CID 62791351
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 103396051
1-(2,4-dimethylphenyl)-2-(oxolan-2-yl)ethanamine
CID 62800857
1-(5-bromo-2-methoxyphenyl)-2-(oxolan-2-yl)ethanamine
CID 65154803
1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 103394442
1-(2,5-difluorophenyl)-2-(oxolan-2-ylmethoxy)ethanamine
CID 45283478
1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(oxolan-2-yl)ethanamine
CID 107288743
2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
CID 105399614
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane
CID 65158223
2-(oxolan-2-yl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 65154946
1-(5-bromo-2-fluorophenyl)-2-(oxolan-2-yl)ethanol
CID 65148287
5-bromo-4-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 66111356

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine (CID 65156453) is 1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine is NC(CC1CCCO1)c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine?
The InChIKey is ULEMITUFSVLWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c13-9-6-10(14)8(5-11(9)15)12(16)4-7-2-1-3-17-7/h5-7,12H,1-4,16H2.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine?
1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine has a molecular weight of 306.15 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 65156453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).