1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine

C14H24FN — CID 170093336

IUPAC1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine
SMILESCC(C)=CC1=C(C)CCN(CCCF)CC1
InChIInChI=1S/C14H24FN/c1-12(2)11-14-6-10-16(8-4-7-15)9-5-13(14)3/h11H,4-10H2,1-3H3
InChIKeyKJRYGUIKOZCHFX-UHFFFAOYSA-N
MW225.35 g/mol
LogP3.72
Rot. Bonds4

About 1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine

1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine (PubChem CID 170093336) has the molecular formula C14H24FN and a molecular weight of 225.35 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine
PubChem CID170093336
Molecular FormulaC14H24FN
Molecular Weight225.35 g/mol
Exact Mass225.19
IUPAC Name1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine
SMILESCC(C)=CC1=C(C)CCN(CCCF)CC1
InChIInChI=1S/C14H24FN/c1-12(2)11-14-6-10-16(8-4-7-15)9-5-13(14)3/h11H,4-10H2,1-3H3
InChIKeyKJRYGUIKOZCHFX-UHFFFAOYSA-N
XLogP3.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine (CID 170093336) is 1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine is CC(C)=CC1=C(C)CCN(CCCF)CC1.
What is the InChIKey of 1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine?
The InChIKey is KJRYGUIKOZCHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FN/c1-12(2)11-14-6-10-16(8-4-7-15)9-5-13(14)3/h11H,4-10H2,1-3H3.
What are the key properties of 1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine?
1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine has a molecular weight of 225.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-4-methyl-5-(2-methylprop-1-enyl)-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 170093336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).