N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine

C14H17BrFNO — CID 114894935

IUPACN-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
SMILESCCNC(C1=COCCC1)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO/c1-2-17-14(10-4-3-7-18-9-10)12-8-11(15)5-6-13(12)16/h5-6,8-9,14,17H,2-4,7H2,1H3
InChIKeyAHDDKSFYXGUINR-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.93
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine

N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine (PubChem CID 114894935) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
PubChem CID114894935
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
SMILESCCNC(C1=COCCC1)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO/c1-2-17-14(10-4-3-7-18-9-10)12-8-11(15)5-6-13(12)16/h5-6,8-9,14,17H,2-4,7H2,1H3
InChIKeyAHDDKSFYXGUINR-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
CID 105033083
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 114894573
N-[(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490176
N-[3,4-dihydro-2H-pyran-5-yl-(2-methylphenyl)methyl]ethanamine
CID 113370529
N-[(5-bromo-2-fluorophenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 114894890
N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 55196270
N-[(2,5-dichlorothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
CID 107968989
N-[3,4-dihydro-2H-pyran-5-yl-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 105033280
N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654774
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 106763062
N-[3,4-dihydro-2H-pyran-5-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 105033009
N-[3,4-dihydro-2H-pyran-5-yl-(3-ethyl-4-pyridinyl)methyl]ethanamine
CID 113370642

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine (CID 114894935) is N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine is CCNC(C1=COCCC1)c1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine?
The InChIKey is AHDDKSFYXGUINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-2-17-14(10-4-3-7-18-9-10)12-8-11(15)5-6-13(12)16/h5-6,8-9,14,17H,2-4,7H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine?
N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine has a molecular weight of 314.20 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine is sourced from PubChem (CID 114894935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).