3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine

C16H19BrFNO — CID 122139732

IUPAC3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine
SMILESFc1ccc(C2CC(NCC3=CCCOC3)C2)cc1Br
InChIInChI=1S/C16H19BrFNO/c17-15-8-12(3-4-16(15)18)13-6-14(7-13)19-9-11-2-1-5-20-10-11/h2-4,8,13-14,19H,1,5-7,9-10H2
InChIKeyQKQYRXDSCBAITH-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.77
Rot. Bonds4

About 3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine

3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine (PubChem CID 122139732) has the molecular formula C16H19BrFNO and a molecular weight of 340.24 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine
PubChem CID122139732
Molecular FormulaC16H19BrFNO
Molecular Weight340.24 g/mol
Exact Mass339.06
IUPAC Name3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine
SMILESFc1ccc(C2CC(NCC3=CCCOC3)C2)cc1Br
InChIInChI=1S/C16H19BrFNO/c17-15-8-12(3-4-16(15)18)13-6-14(7-13)19-9-11-2-1-5-20-10-11/h2-4,8,13-14,19H,1,5-7,9-10H2
InChIKeyQKQYRXDSCBAITH-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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N-[(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
CID 66767370
3-[5-[(5-Bromo-2-fluorophenyl)methoxy]pentyl]piperidine
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N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
CID 43770128
3-(3-bromophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine
CID 63826587
3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine
CID 71914063
1-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-2-amine
CID 75384783
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
CID 82963030
(2S)-1-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-2-amine
CID 97236423
(2R)-1-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-2-amine
CID 97236424
3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine
CID 106469322

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine (CID 122139732) is 3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine is Fc1ccc(C2CC(NCC3=CCCOC3)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine?
The InChIKey is QKQYRXDSCBAITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO/c17-15-8-12(3-4-16(15)18)13-6-14(7-13)19-9-11-2-1-5-20-10-11/h2-4,8,13-14,19H,1,5-7,9-10H2.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine?
3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine has a molecular weight of 340.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine is sourced from PubChem (CID 122139732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).