1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine

C13H17BrFNO — CID 55095247

IUPAC1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine
SMILESNC(Cc1ccc(Br)cc1F)CC1CCCO1
InChIInChI=1S/C13H17BrFNO/c14-10-4-3-9(13(15)7-10)6-11(16)8-12-2-1-5-17-12/h3-4,7,11-12H,1-2,5-6,8,16H2
InChIKeyWVUFBBSDXHQRAN-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.03
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine

1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine (PubChem CID 55095247) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine
PubChem CID55095247
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine
SMILESNC(Cc1ccc(Br)cc1F)CC1CCCO1
InChIInChI=1S/C13H17BrFNO/c14-10-4-3-9(13(15)7-10)6-11(16)8-12-2-1-5-17-12/h3-4,7,11-12H,1-2,5-6,8,16H2
InChIKeyWVUFBBSDXHQRAN-UHFFFAOYSA-N
XLogP3.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine (CID 55095247) is 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine is NC(Cc1ccc(Br)cc1F)CC1CCCO1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine?
The InChIKey is WVUFBBSDXHQRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c14-10-4-3-9(13(15)7-10)6-11(16)8-12-2-1-5-17-12/h3-4,7,11-12H,1-2,5-6,8,16H2.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine?
1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-yl)propan-2-amine has a molecular weight of 302.19 g/mol, XLogP of 3.03, 4 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)-3-(oxolan-2-yl)propan-2-amine is sourced from PubChem (CID 55095247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).