4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine

C12H20F3N3 — CID 154309627

IUPAC4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
SMILESCNC1(CCN(C)C)C=CC(N)=CC1C(F)(F)F
InChIInChI=1S/C12H20F3N3/c1-17-11(6-7-18(2)3)5-4-9(16)8-10(11)12(13,14)15/h4-5,8,10,17H,6-7,16H2,1-3H3
InChIKeyPECXFRINYDFKRH-UHFFFAOYSA-N
MW263.31 g/mol
LogP1.49
Rot. Bonds4

About 4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine

4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 154309627) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID154309627
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC Name4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
SMILESCNC1(CCN(C)C)C=CC(N)=CC1C(F)(F)F
InChIInChI=1S/C12H20F3N3/c1-17-11(6-7-18(2)3)5-4-9(16)8-10(11)12(13,14)15/h4-5,8,10,17H,6-7,16H2,1-3H3
InChIKeyPECXFRINYDFKRH-UHFFFAOYSA-N
XLogP1.49
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(Dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine
CID 67104903
N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 117695513
(Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine
CID 130179797
N-methyl-1-[1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]ethenamine
CID 139332591
4-[3-(Dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine
CID 143818286
3-fluoro-4-N,3-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine
CID 152025024
4-N,4-dibutyl-3-fluorocyclohexa-1,5-diene-1,4-diamine
CID 154352198
4-N,4-dimethyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
CID 154453767
(3S,4R)-3-fluoro-1-methyl-N-[(3Z)-7-methylocta-1,3-dien-2-yl]piperidin-4-amine
CID 167291286
(3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine
CID 170212781
3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine
CID 172728621
4-[2-(dimethylamino)ethyl]-3-fluoro-4-N-methylcyclohexa-1,5-diene-1,4-diamine
CID 176049562

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine (CID 154309627) is 4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine is CNC1(CCN(C)C)C=CC(N)=CC1C(F)(F)F.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is PECXFRINYDFKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-17-11(6-7-18(2)3)5-4-9(16)8-10(11)12(13,14)15/h4-5,8,10,17H,6-7,16H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 263.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-4-N-methyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 154309627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).