N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine

C14H19BrFNO — CID 66670157

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine
SMILESCC1CC(NCc2ccc(F)c(Br)c2)CC(C)O1
InChIInChI=1S/C14H19BrFNO/c1-9-5-12(6-10(2)18-9)17-8-11-3-4-14(16)13(15)7-11/h3-4,7,9-10,12,17H,5-6,8H2,1-2H3
InChIKeyKFKPPUSGZRKPMB-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.63
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine

N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine (PubChem CID 66670157) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine
PubChem CID66670157
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine
SMILESCC1CC(NCc2ccc(F)c(Br)c2)CC(C)O1
InChIInChI=1S/C14H19BrFNO/c1-9-5-12(6-10(2)18-9)17-8-11-3-4-14(16)13(15)7-11/h3-4,7,9-10,12,17H,5-6,8H2,1-2H3
InChIKeyKFKPPUSGZRKPMB-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine (CID 66670157) is N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine is CC1CC(NCc2ccc(F)c(Br)c2)CC(C)O1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine?
The InChIKey is KFKPPUSGZRKPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-9-5-12(6-10(2)18-9)17-8-11-3-4-14(16)13(15)7-11/h3-4,7,9-10,12,17H,5-6,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine has a molecular weight of 316.21 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine is sourced from PubChem (CID 66670157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).