4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile

C15H18F2N2 — CID 78992299

IUPAC4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile
SMILESCCC1CCCN(c2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C15H18F2N2/c1-2-11-4-3-6-19(7-5-11)15-13(16)8-12(10-18)9-14(15)17/h8-9,11H,2-7H2,1H3
InChIKeyHICVGJXECHGWCH-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.85
Rot. Bonds2

About 4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile

4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile (PubChem CID 78992299) has the molecular formula C15H18F2N2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile
PubChem CID78992299
Molecular FormulaC15H18F2N2
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile
SMILESCCC1CCCN(c2c(F)cc(C#N)cc2F)CC1
InChIInChI=1S/C15H18F2N2/c1-2-11-4-3-6-19(7-5-11)15-13(16)8-12(10-18)9-14(15)17/h8-9,11H,2-7H2,1H3
InChIKeyHICVGJXECHGWCH-UHFFFAOYSA-N
XLogP3.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile (CID 78992299) is 4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile is CCC1CCCN(c2c(F)cc(C#N)cc2F)CC1.
What is the InChIKey of 4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile?
The InChIKey is HICVGJXECHGWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2/c1-2-11-4-3-6-19(7-5-11)15-13(16)8-12(10-18)9-14(15)17/h8-9,11H,2-7H2,1H3.
What are the key properties of 4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile?
4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile has a molecular weight of 264.32 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile is sourced from PubChem (CID 78992299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).