1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine

C13H17BrFNO — CID 114905994

IUPAC1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine
SMILESNC(CC1CCOCC1)c1ccc(Br)cc1F
InChIInChI=1S/C13H17BrFNO/c14-10-1-2-11(12(15)8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9,13H,3-7,16H2
InChIKeySQOJMTAFGOBYLB-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.40
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine

1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine (PubChem CID 114905994) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine
PubChem CID114905994
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine
SMILESNC(CC1CCOCC1)c1ccc(Br)cc1F
InChIInChI=1S/C13H17BrFNO/c14-10-1-2-11(12(15)8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9,13H,3-7,16H2
InChIKeySQOJMTAFGOBYLB-UHFFFAOYSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(4-bromo-2-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239339
1-(2-fluorophenyl)-2-(oxan-4-yl)ethanamine;hydrochloride
CID 131675141
4-[(1R)-1-amino-2-cyclopropylethyl]-3-fluorophenol;hydrochloride
CID 171199182
(R)-(4-bromo-2-fluorophenyl)-cyclopropylmethanamine
CID 130968166
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine
CID 115846640
2-amino-2-(4-bromo-2-fluorophenyl)ethanol
CID 61056024
2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-fluorophenol
CID 131559036
1-(4-bromo-2-methylphenyl)-2-cyclopentylethanamine
CID 115847235
1-(3-fluoro-4-methylphenyl)-2-(oxan-4-yl)ethanamine
CID 62601835
(1S)-1-(4-bromo-2-fluorophenyl)butane-1,4-diamine
CID 171218948
1-(2,4-difluorophenyl)-2-(thian-4-yl)ethanamine
CID 105143676
1-(4-bromo-2,6-difluorophenyl)-2-cyclobutylethanamine
CID 115863908

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine (CID 114905994) is 1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine is NC(CC1CCOCC1)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine?
The InChIKey is SQOJMTAFGOBYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c14-10-1-2-11(12(15)8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9,13H,3-7,16H2.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine?
1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine has a molecular weight of 302.19 g/mol, XLogP of 3.40, 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-fluorophenyl)-2-(oxan-4-yl)ethanamine is sourced from PubChem (CID 114905994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).