3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine

C18H31FN2 — CID 134316586

IUPAC3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine
SMILESCCC(C1=CCC(N2CCCCCCC2)C=C1)C(N)CF
InChIInChI=1S/C18H31FN2/c1-2-17(18(20)14-19)15-8-10-16(11-9-15)21-12-6-4-3-5-7-13-21/h8-10,16-18H,2-7,11-14,20H2,1H3
InChIKeyWXATZGHNJVCFGU-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.83
Rot. Bonds5

About 3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine

3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine (PubChem CID 134316586) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine.

Molecular Properties

Compound Name3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine
PubChem CID134316586
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine
SMILESCCC(C1=CCC(N2CCCCCCC2)C=C1)C(N)CF
InChIInChI=1S/C18H31FN2/c1-2-17(18(20)14-19)15-8-10-16(11-9-15)21-12-6-4-3-5-7-13-21/h8-10,16-18H,2-7,11-14,20H2,1H3
InChIKeyWXATZGHNJVCFGU-UHFFFAOYSA-N
XLogP3.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine?
The IUPAC name of 3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine (CID 134316586) is 3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine.
What is the SMILES notation for 3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine?
The canonical SMILES for 3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine is CCC(C1=CCC(N2CCCCCCC2)C=C1)C(N)CF.
What is the InChIKey of 3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine?
The InChIKey is WXATZGHNJVCFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2/c1-2-17(18(20)14-19)15-8-10-16(11-9-15)21-12-6-4-3-5-7-13-21/h8-10,16-18H,2-7,11-14,20H2,1H3.
What are the key properties of 3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine?
3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine has a molecular weight of 294.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azocan-1-yl)cyclohexa-1,5-dien-1-yl]-1-fluoropentan-2-amine is sourced from PubChem (CID 134316586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).