2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride

C22H35ClF3N3 — CID 158299011

IUPAC2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride
SMILESCC(C)(C)CCNc1cc(C(F)(F)F)ccc1CN1CCCC12CCNCC2.Cl
InChIInChI=1S/C22H34F3N3.ClH/c1-20(2,3)8-13-27-19-15-18(22(23,24)25)6-5-17(19)16-28-14-4-7-21(28)9-11-26-12-10-21;/h5-6,15,26-27H,4,7-14,16H2,1-3H3;1H
InChIKeyJUSFNIUPLODNQR-UHFFFAOYSA-N
MW433.99 g/mol
LogP5.69
Rot. Bonds5

About 2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride

2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride (PubChem CID 158299011) has the molecular formula C22H35ClF3N3 and a molecular weight of 433.99 g/mol. Its IUPAC name is 2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride.

Molecular Properties

Compound Name2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride
PubChem CID158299011
Molecular FormulaC22H35ClF3N3
Molecular Weight433.99 g/mol
Exact Mass433.25
IUPAC Name2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride
SMILESCC(C)(C)CCNc1cc(C(F)(F)F)ccc1CN1CCCC12CCNCC2.Cl
InChIInChI=1S/C22H34F3N3.ClH/c1-20(2,3)8-13-27-19-15-18(22(23,24)25)6-5-17(19)16-28-14-4-7-21(28)9-11-26-12-10-21;/h5-6,15,26-27H,4,7-14,16H2,1-3H3;1H
InChIKeyJUSFNIUPLODNQR-UHFFFAOYSA-N
XLogP5.69
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.99
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride?
The IUPAC name of 2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride (CID 158299011) is 2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride.
What is the SMILES notation for 2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride?
The canonical SMILES for 2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride is CC(C)(C)CCNc1cc(C(F)(F)F)ccc1CN1CCCC12CCNCC2.Cl.
What is the InChIKey of 2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride?
The InChIKey is JUSFNIUPLODNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N3.ClH/c1-20(2,3)8-13-27-19-15-18(22(23,24)25)6-5-17(19)16-28-14-4-7-21(28)9-11-26-12-10-21;/h5-6,15,26-27H,4,7-14,16H2,1-3H3;1H.
What are the key properties of 2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride?
2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride has a molecular weight of 433.99 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride is sourced from PubChem (CID 158299011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).