(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine

C12H13BrFNO — CID 114894573

IUPAC(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
SMILESNC(C1=COCCC1)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO/c13-9-3-4-11(14)10(6-9)12(15)8-2-1-5-16-7-8/h3-4,6-7,12H,1-2,5,15H2
InChIKeyKPBZCCYCUDKUCL-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.28
Rot. Bonds2

About (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine

(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine (PubChem CID 114894573) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
PubChem CID114894573
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
SMILESNC(C1=COCCC1)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO/c13-9-3-4-11(14)10(6-9)12(15)8-2-1-5-16-7-8/h3-4,6-7,12H,1-2,5,15H2
InChIKeyKPBZCCYCUDKUCL-UHFFFAOYSA-N
XLogP3.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dibromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 107946680
N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
CID 114894935
(5-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106654768
(3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033406
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033054
(1S)-1-(5-bromo-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171200599
[4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033153
(2,3-dichlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033531
(5-bromo-2-fluorophenyl)-cyclopropylmethanamine;hydrochloride
CID 155487191
amino-(5-bromo-2-fluorophenyl)methanol
CID 116939684
1-(4-bromo-3-fluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 105033121
(5-bromo-2-fluorophenyl)-(2,5-dichlorophenyl)methanamine
CID 43344673

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The IUPAC name of (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine (CID 114894573) is (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The canonical SMILES for (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine is NC(C1=COCCC1)c1cc(Br)ccc1F.
What is the InChIKey of (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The InChIKey is KPBZCCYCUDKUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c13-9-3-4-11(14)10(6-9)12(15)8-2-1-5-16-7-8/h3-4,6-7,12H,1-2,5,15H2.
What are the key properties of (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine has a molecular weight of 286.14 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine is sourced from PubChem (CID 114894573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).