N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine

C16H21BrFNO — CID 62905036

IUPACN-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(Br)cc1CC1(CNC2CC2)CCOCC1
InChIInChI=1S/C16H21BrFNO/c17-13-1-4-15(18)12(9-13)10-16(5-7-20-8-6-16)11-19-14-2-3-14/h1,4,9,14,19H,2-3,5-8,10-11H2
InChIKeyCXRXIUJTFSKMSQ-UHFFFAOYSA-N
MW342.25 g/mol
LogP3.68
Rot. Bonds5

About N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine

N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine (PubChem CID 62905036) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
PubChem CID62905036
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC NameN-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(Br)cc1CC1(CNC2CC2)CCOCC1
InChIInChI=1S/C16H21BrFNO/c17-13-1-4-15(18)12(9-13)10-16(5-7-20-8-6-16)11-19-14-2-3-14/h1,4,9,14,19H,2-3,5-8,10-11H2
InChIKeyCXRXIUJTFSKMSQ-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine (CID 62905036) is N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine is Fc1ccc(Br)cc1CC1(CNC2CC2)CCOCC1.
What is the InChIKey of N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine?
The InChIKey is CXRXIUJTFSKMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c17-13-1-4-15(18)12(9-13)10-16(5-7-20-8-6-16)11-19-14-2-3-14/h1,4,9,14,19H,2-3,5-8,10-11H2.
What are the key properties of N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine?
N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine has a molecular weight of 342.25 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62905036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).