1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine

C15H20FNO — CID 129313849

IUPAC1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine
SMILESNC(CF)CC1=CC=C(C2=CCOCC2)C=CC1
InChIInChI=1S/C15H20FNO/c16-11-15(17)10-12-2-1-3-13(5-4-12)14-6-8-18-9-7-14/h1,3-6,15H,2,7-11,17H2
InChIKeyVNEYJRVXNRUTHW-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.83
Rot. Bonds4

About 1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine

1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine (PubChem CID 129313849) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine.

Molecular Properties

Compound Name1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine
PubChem CID129313849
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine
SMILESNC(CF)CC1=CC=C(C2=CCOCC2)C=CC1
InChIInChI=1S/C15H20FNO/c16-11-15(17)10-12-2-1-3-13(5-4-12)14-6-8-18-9-7-14/h1,3-6,15H,2,7-11,17H2
InChIKeyVNEYJRVXNRUTHW-UHFFFAOYSA-N
XLogP2.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine?
The IUPAC name of 1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine (CID 129313849) is 1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine.
What is the SMILES notation for 1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine?
The canonical SMILES for 1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine is NC(CF)CC1=CC=C(C2=CCOCC2)C=CC1.
What is the InChIKey of 1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine?
The InChIKey is VNEYJRVXNRUTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO/c16-11-15(17)10-12-2-1-3-13(5-4-12)14-6-8-18-9-7-14/h1,3-6,15H,2,7-11,17H2.
What are the key properties of 1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine?
1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine has a molecular weight of 249.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dihydro-2H-pyran-4-yl)cyclohepta-1,3,5-trien-1-yl]-3-fluoropropan-2-amine is sourced from PubChem (CID 129313849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).