N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine

C13H12BrFN2O — CID 79146129

IUPACN-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
SMILESFc1cc(-c2ocnc2CNC2CC2)ccc1Br
InChIInChI=1S/C13H12BrFN2O/c14-10-4-1-8(5-11(10)15)13-12(17-7-18-13)6-16-9-2-3-9/h1,4-5,7,9,16H,2-3,6H2
InChIKeyOGTCTCVMCPTOJS-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.50
Rot. Bonds4

About N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine

N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine (PubChem CID 79146129) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
PubChem CID79146129
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC NameN-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
SMILESFc1cc(-c2ocnc2CNC2CC2)ccc1Br
InChIInChI=1S/C13H12BrFN2O/c14-10-4-1-8(5-11(10)15)13-12(17-7-18-13)6-16-9-2-3-9/h1,4-5,7,9,16H,2-3,6H2
InChIKeyOGTCTCVMCPTOJS-UHFFFAOYSA-N
XLogP3.50
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 81487884
[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methanamine
CID 79139421
N-[[5-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79145567
N-[[5-(2-bromo-5-methoxyphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79144718
1-[5-(3-bromo-4-fluorophenyl)-1,3-oxazol-4-yl]-N-methylmethanamine
CID 107952862
N-[[5-(2-bromofuran-3-yl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 106856519
N-[[5-(5-bromo-2-iodophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 114032303
N-[[5-(5-bromo-2-methylphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79146134
N-[[5-(5-iodothiophen-3-yl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79690662
N-[[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 79145659
[5-(3-bromo-4-fluorophenyl)-1,3-oxazol-4-yl]methanamine
CID 107952860
4-(cyclopropylmethyl)-5-(3-fluoro-4-methoxyphenyl)-1,3-oxazole
CID 162638174

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine (CID 79146129) is N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine is Fc1cc(-c2ocnc2CNC2CC2)ccc1Br.
What is the InChIKey of N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine?
The InChIKey is OGTCTCVMCPTOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c14-10-4-1-8(5-11(10)15)13-12(17-7-18-13)6-16-9-2-3-9/h1,4-5,7,9,16H,2-3,6H2.
What are the key properties of N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine?
N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine has a molecular weight of 311.15 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 79146129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).