N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide

C13H12BrF4NO2 — CID 145089084

IUPACN-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1(c2cc(Br)ccc2F)CCCOC1)C(F)(F)F
InChIInChI=1S/C13H12BrF4NO2/c14-8-2-3-10(15)9(6-8)12(4-1-5-21-7-12)19-11(20)13(16,17)18/h2-3,6H,1,4-5,7H2,(H,19,20)
InChIKeyIDYAXRJIPNVYSF-UHFFFAOYSA-N
MW370.14 g/mol
LogP3.27
Rot. Bonds2

About N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide

N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 145089084) has the molecular formula C13H12BrF4NO2 and a molecular weight of 370.14 g/mol. Its IUPAC name is N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID145089084
Molecular FormulaC13H12BrF4NO2
Molecular Weight370.14 g/mol
Exact Mass369.00
IUPAC NameN-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1(c2cc(Br)ccc2F)CCCOC1)C(F)(F)F
InChIInChI=1S/C13H12BrF4NO2/c14-8-2-3-10(15)9(6-8)12(4-1-5-21-7-12)19-11(20)13(16,17)18/h2-3,6H,1,4-5,7H2,(H,19,20)
InChIKeyIDYAXRJIPNVYSF-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.14
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 121372447
2,2,2-trifluoro-N-(3-methyloxan-3-yl)acetamide
CID 103899257
3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64891642
1-[1-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]cyclobutyl]-N-methylmethanamine
CID 116874974
3-(5-bromo-2-fluorophenyl)-3-chlorooxetane
CID 116876552
3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid
CID 116872169
3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane
CID 66040862
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol
CID 79743512
[3-(4-bromophenyl)oxolan-3-yl]carbamic acid
CID 130407616
4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-2,2-dioxooxathiazolidine-3-carboxylic acid
CID 88542049
3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925896

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide (CID 145089084) is N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide is O=C(NC1(c2cc(Br)ccc2F)CCCOC1)C(F)(F)F.
What is the InChIKey of N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is IDYAXRJIPNVYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF4NO2/c14-8-2-3-10(15)9(6-8)12(4-1-5-21-7-12)19-11(20)13(16,17)18/h2-3,6H,1,4-5,7H2,(H,19,20).
What are the key properties of N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide?
N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 370.14 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 145089084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).