N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine

C13H21F3N2 — CID 123566839

IUPACN,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine
SMILESCC1CC=C(C(F)(F)F)C=C1N(C)CCN(C)C
InChIInChI=1S/C13H21F3N2/c1-10-5-6-11(13(14,15)16)9-12(10)18(4)8-7-17(2)3/h6,9-10H,5,7-8H2,1-4H3
InChIKeyCUWPHDLMAGDJBM-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.89
Rot. Bonds4

About N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine

N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine (PubChem CID 123566839) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine
PubChem CID123566839
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC NameN,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine
SMILESCC1CC=C(C(F)(F)F)C=C1N(C)CCN(C)C
InChIInChI=1S/C13H21F3N2/c1-10-5-6-11(13(14,15)16)9-12(10)18(4)8-7-17(2)3/h6,9-10H,5,7-8H2,1-4H3
InChIKeyCUWPHDLMAGDJBM-UHFFFAOYSA-N
XLogP2.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine (CID 123566839) is N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine is CC1CC=C(C(F)(F)F)C=C1N(C)CCN(C)C.
What is the InChIKey of N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine?
The InChIKey is CUWPHDLMAGDJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-10-5-6-11(13(14,15)16)9-12(10)18(4)8-7-17(2)3/h6,9-10H,5,7-8H2,1-4H3.
What are the key properties of N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine?
N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine has a molecular weight of 262.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine is sourced from PubChem (CID 123566839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).