3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine

C20H32FN3 — CID 118877757

IUPAC3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)cc(C2CCN(CC3CCCCCCC3)CC2)c1N
InChIInChI=1S/C20H32FN3/c21-17-12-18(20(23)19(22)13-17)16-8-10-24(11-9-16)14-15-6-4-2-1-3-5-7-15/h12-13,15-16H,1-11,14,22-23H2
InChIKeyXBQIDFSVTGPXBA-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.53
Rot. Bonds3

About 3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine

3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine (PubChem CID 118877757) has the molecular formula C20H32FN3 and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine
PubChem CID118877757
Molecular FormulaC20H32FN3
Molecular Weight333.50 g/mol
Exact Mass333.26
IUPAC Name3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)cc(C2CCN(CC3CCCCCCC3)CC2)c1N
InChIInChI=1S/C20H32FN3/c21-17-12-18(20(23)19(22)13-17)16-8-10-24(11-9-16)14-15-6-4-2-1-3-5-7-15/h12-13,15-16H,1-11,14,22-23H2
InChIKeyXBQIDFSVTGPXBA-UHFFFAOYSA-N
XLogP4.53
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine (CID 118877757) is 3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine is Nc1cc(F)cc(C2CCN(CC3CCCCCCC3)CC2)c1N.
What is the InChIKey of 3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine?
The InChIKey is XBQIDFSVTGPXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3/c21-17-12-18(20(23)19(22)13-17)16-8-10-24(11-9-16)14-15-6-4-2-1-3-5-7-15/h12-13,15-16H,1-11,14,22-23H2.
What are the key properties of 3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine?
3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine has a molecular weight of 333.50 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 118877757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).