1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine

C14H17BrF3NO — CID 107136313

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
SMILESCNC(c1ccc(Br)cc1C(F)(F)F)C1CCCOC1
InChIInChI=1S/C14H17BrF3NO/c1-19-13(9-3-2-6-20-8-9)11-5-4-10(15)7-12(11)14(16,17)18/h4-5,7,9,13,19H,2-3,6,8H2,1H3
InChIKeyOCPOCICYBPDIMB-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.16
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine

1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine (PubChem CID 107136313) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
PubChem CID107136313
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
SMILESCNC(c1ccc(Br)cc1C(F)(F)F)C1CCCOC1
InChIInChI=1S/C14H17BrF3NO/c1-19-13(9-3-2-6-20-8-9)11-5-4-10(15)7-12(11)14(16,17)18/h4-5,7,9,13,19H,2-3,6,8H2,1H3
InChIKeyOCPOCICYBPDIMB-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-1-cycloheptyl-N-methylmethanamine
CID 82932687
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
CID 107289018
1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 114024257
[[4-bromo-2-(trifluoromethyl)phenyl]-cyclopropylmethyl]hydrazine
CID 105212772
[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]hydrazine
CID 107139910
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(oxan-3-yl)methanamine
CID 104541616
3-[4-bromo-2-(trifluoromethyl)phenyl]oxane
CID 155896673
[(2,5-dibromophenyl)-(oxan-3-yl)methyl]hydrazine
CID 107139773
1-(5-bromo-3-pyridinyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 107136699
1-(5-fluoro-2-methoxyphenyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 63012561
N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 107138948
(4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
CID 107136978

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine (CID 107136313) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine is CNC(c1ccc(Br)cc1C(F)(F)F)C1CCCOC1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine?
The InChIKey is OCPOCICYBPDIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c1-19-13(9-3-2-6-20-8-9)11-5-4-10(15)7-12(11)14(16,17)18/h4-5,7,9,13,19H,2-3,6,8H2,1H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine has a molecular weight of 352.19 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine is sourced from PubChem (CID 107136313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).