[4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine

C13H13BrF3NO — CID 105033153

IUPAC[4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine
SMILESNC(C1=COCCC1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3NO/c14-11-4-3-8(6-10(11)13(15,16)17)12(18)9-2-1-5-19-7-9/h3-4,6-7,12H,1-2,5,18H2
InChIKeyDGFWGLCURVZHNM-UHFFFAOYSA-N
MW336.15 g/mol
LogP4.16
Rot. Bonds2

About [4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine

[4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine (PubChem CID 105033153) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine
PubChem CID105033153
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name[4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine
SMILESNC(C1=COCCC1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3NO/c14-11-4-3-8(6-10(11)13(15,16)17)12(18)9-2-1-5-19-7-9/h3-4,6-7,12H,1-2,5,18H2
InChIKeyDGFWGLCURVZHNM-UHFFFAOYSA-N
XLogP4.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dihydro-1H-inden-5-yl(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033272
(2,4-dibromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 107946680
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 114894573
(5-bromothiophen-3-yl)-(2,3-dihydrofuran-4-yl)methanamine
CID 130579998
1-(4-bromo-3-fluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 105033121
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033054
(3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033406
(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-3-(trifluoromethyl)phenyl]methanamine
CID 102828030
1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine
CID 114982015
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033503
(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanol
CID 115831581
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine
CID 105004541

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine (CID 105033153) is [4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine is NC(C1=COCCC1)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The InChIKey is DGFWGLCURVZHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-11-4-3-8(6-10(11)13(15,16)17)12(18)9-2-1-5-19-7-9/h3-4,6-7,12H,1-2,5,18H2.
What are the key properties of [4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine?
[4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine has a molecular weight of 336.15 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine is sourced from PubChem (CID 105033153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).