6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine

C20H34FN3 — CID 118877781

IUPAC6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine
SMILESNC1=CC=CC(F)(C2CCN(CC3CCCCCCC3)CC2)C1N
InChIInChI=1S/C20H34FN3/c21-20(12-6-9-18(22)19(20)23)17-10-13-24(14-11-17)15-16-7-4-2-1-3-5-8-16/h6,9,12,16-17,19H,1-5,7-8,10-11,13-15,22-23H2
InChIKeyKKTALSCPCXNVNM-UHFFFAOYSA-N
MW335.51 g/mol
LogP3.51
Rot. Bonds3

About 6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine

6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine (PubChem CID 118877781) has the molecular formula C20H34FN3 and a molecular weight of 335.51 g/mol. Its IUPAC name is 6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine.

Molecular Properties

Compound Name6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine
PubChem CID118877781
Molecular FormulaC20H34FN3
Molecular Weight335.51 g/mol
Exact Mass335.27
IUPAC Name6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine
SMILESNC1=CC=CC(F)(C2CCN(CC3CCCCCCC3)CC2)C1N
InChIInChI=1S/C20H34FN3/c21-20(12-6-9-18(22)19(20)23)17-10-13-24(14-11-17)15-16-7-4-2-1-3-5-8-16/h6,9,12,16-17,19H,1-5,7-8,10-11,13-15,22-23H2
InChIKeyKKTALSCPCXNVNM-UHFFFAOYSA-N
XLogP3.51
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine?
The IUPAC name of 6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine (CID 118877781) is 6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine.
What is the SMILES notation for 6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine?
The canonical SMILES for 6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine is NC1=CC=CC(F)(C2CCN(CC3CCCCCCC3)CC2)C1N.
What is the InChIKey of 6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine?
The InChIKey is KKTALSCPCXNVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN3/c21-20(12-6-9-18(22)19(20)23)17-10-13-24(14-11-17)15-16-7-4-2-1-3-5-8-16/h6,9,12,16-17,19H,1-5,7-8,10-11,13-15,22-23H2.
What are the key properties of 6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine?
6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine has a molecular weight of 335.51 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(cyclooctylmethyl)piperidin-4-yl]-6-fluorocyclohexa-2,4-diene-1,2-diamine is sourced from PubChem (CID 118877781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).