2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine

C12H15BrFNO — CID 158538851

IUPAC2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine
SMILESCC(C)(C)NC1(c2ccc(Br)cc2F)CO1
InChIInChI=1S/C12H15BrFNO/c1-11(2,3)15-12(7-16-12)9-5-4-8(13)6-10(9)14/h4-6,15H,7H2,1-3H3
InChIKeyHOGTZOVHRAYMFS-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.16
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine

2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine (PubChem CID 158538851) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine
PubChem CID158538851
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine
SMILESCC(C)(C)NC1(c2ccc(Br)cc2F)CO1
InChIInChI=1S/C12H15BrFNO/c1-11(2,3)15-12(7-16-12)9-5-4-8(13)6-10(9)14/h4-6,15H,7H2,1-3H3
InChIKeyHOGTZOVHRAYMFS-UHFFFAOYSA-N
XLogP3.16
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

alpha-(Trifluoromethyl)-alpha-methoxy-4-bromobenzenemethanamine
CID 58611142
2-(4-Bromo-2-fluorophenyl)-4,4-dimethyl-1,3-oxazolidine
CID 23437097
(2R,4S)-2-(4-bromophenyl)-4-(2-fluoro-2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine
CID 59229639
2-(4-Bromophenyl)-4-(2-fluoro-2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine
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CID 172708941
2-(4-Bromo-3-fluorophenyl)-1,3-oxazolidine
CID 174900477
N-[2-(4-bromophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]-2-methylpropan-2-amine
CID 62110916
N-[2-(4-bromophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylpropan-2-amine
CID 66274425
N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]-2-methylpropan-2-amine
CID 82005858
N-[2-(4-bromophenyl)-2-(3,3,3-trifluoropropoxy)ethyl]-2-methylpropan-2-amine
CID 82962992
2-(4-Bromo-2-fluorophenyl)-5-ethyl-5-methylmorpholine
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2-(4-Bromo-2-fluorophenyl)-5,5-diethylmorpholine
CID 82970698

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine (CID 158538851) is 2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine is CC(C)(C)NC1(c2ccc(Br)cc2F)CO1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine?
The InChIKey is HOGTZOVHRAYMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-11(2,3)15-12(7-16-12)9-5-4-8(13)6-10(9)14/h4-6,15H,7H2,1-3H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine?
2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine has a molecular weight of 288.16 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-N-tert-butyloxiran-2-amine is sourced from PubChem (CID 158538851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).