5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C18H22F6N6 — CID 169377385

IUPAC5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCN(C)c1c(C(F)(F)F)cc(N2C(N)=NC(N)=NC23CCCCC3)cc1C(F)(F)F
InChIInChI=1S/C18H22F6N6/c1-29(2)13-11(17(19,20)21)8-10(9-12(13)18(22,23)24)30-15(26)27-14(25)28-16(30)6-4-3-5-7-16/h8-9H,3-7H2,1-2H3,(H4,25,26,27,28)
InChIKeyBTMFUHNIKLBTDI-UHFFFAOYSA-N
MW436.40 g/mol
LogP3.90
Rot. Bonds2

About 5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169377385) has the molecular formula C18H22F6N6 and a molecular weight of 436.40 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169377385
Molecular FormulaC18H22F6N6
Molecular Weight436.40 g/mol
Exact Mass436.18
IUPAC Name5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCN(C)c1c(C(F)(F)F)cc(N2C(N)=NC(N)=NC23CCCCC3)cc1C(F)(F)F
InChIInChI=1S/C18H22F6N6/c1-29(2)13-11(17(19,20)21)8-10(9-12(13)18(22,23)24)30-15(26)27-14(25)28-16(30)6-4-3-5-7-16/h8-9H,3-7H2,1-2H3,(H4,25,26,27,28)
InChIKeyBTMFUHNIKLBTDI-UHFFFAOYSA-N
XLogP3.90
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373580
5-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378319
5-[4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374159
5-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374411
5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374253
5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375553
5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375079
5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373904
2,6-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenol
CID 169378221
5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376370
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461
5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373996

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169377385) is 5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CN(C)c1c(C(F)(F)F)cc(N2C(N)=NC(N)=NC23CCCCC3)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is BTMFUHNIKLBTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N6/c1-29(2)13-11(17(19,20)21)8-10(9-12(13)18(22,23)24)30-15(26)27-14(25)28-16(30)6-4-3-5-7-16/h8-9H,3-7H2,1-2H3,(H4,25,26,27,28).
What are the key properties of 5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 436.40 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169377385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).