4-fluoro-1-propan-2-ylazepane-4-carbonitrile

C10H17FN2 — CID 166157413

IUPAC4-fluoro-1-propan-2-ylazepane-4-carbonitrile
SMILESCC(C)N1CCCC(F)(C#N)CC1
InChIInChI=1S/C10H17FN2/c1-9(2)13-6-3-4-10(11,8-12)5-7-13/h9H,3-7H2,1-2H3
InChIKeyLTJNURNTSOVOAD-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.11
Rot. Bonds1

About 4-fluoro-1-propan-2-ylazepane-4-carbonitrile

4-fluoro-1-propan-2-ylazepane-4-carbonitrile (PubChem CID 166157413) has the molecular formula C10H17FN2 and a molecular weight of 184.26 g/mol. Its IUPAC name is 4-fluoro-1-propan-2-ylazepane-4-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-propan-2-ylazepane-4-carbonitrile
PubChem CID166157413
Molecular FormulaC10H17FN2
Molecular Weight184.26 g/mol
Exact Mass184.14
IUPAC Name4-fluoro-1-propan-2-ylazepane-4-carbonitrile
SMILESCC(C)N1CCCC(F)(C#N)CC1
InChIInChI=1S/C10H17FN2/c1-9(2)13-6-3-4-10(11,8-12)5-7-13/h9H,3-7H2,1-2H3
InChIKeyLTJNURNTSOVOAD-UHFFFAOYSA-N
XLogP2.11
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-propan-2-ylazepane-4-carbonitrile?
The IUPAC name of 4-fluoro-1-propan-2-ylazepane-4-carbonitrile (CID 166157413) is 4-fluoro-1-propan-2-ylazepane-4-carbonitrile.
What is the SMILES notation for 4-fluoro-1-propan-2-ylazepane-4-carbonitrile?
The canonical SMILES for 4-fluoro-1-propan-2-ylazepane-4-carbonitrile is CC(C)N1CCCC(F)(C#N)CC1.
What is the InChIKey of 4-fluoro-1-propan-2-ylazepane-4-carbonitrile?
The InChIKey is LTJNURNTSOVOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2/c1-9(2)13-6-3-4-10(11,8-12)5-7-13/h9H,3-7H2,1-2H3.
What are the key properties of 4-fluoro-1-propan-2-ylazepane-4-carbonitrile?
4-fluoro-1-propan-2-ylazepane-4-carbonitrile has a molecular weight of 184.26 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-propan-2-ylazepane-4-carbonitrile is sourced from PubChem (CID 166157413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).