N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine

C17H22F3N3S — CID 46998809

IUPACN,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine
SMILESCc1ccsc1CN(CCN(C)C)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H22F3N3S/c1-13-6-9-24-15(13)12-23(8-7-22(2)3)11-14-4-5-16(21-10-14)17(18,19)20/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyVFFIOQSNGMCMAB-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.03
Rot. Bonds7

About N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine

N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine (PubChem CID 46998809) has the molecular formula C17H22F3N3S and a molecular weight of 357.45 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine
PubChem CID46998809
Molecular FormulaC17H22F3N3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC NameN,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine
SMILESCc1ccsc1CN(CCN(C)C)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H22F3N3S/c1-13-6-9-24-15(13)12-23(8-7-22(2)3)11-14-4-5-16(21-10-14)17(18,19)20/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyVFFIOQSNGMCMAB-UHFFFAOYSA-N
XLogP4.03
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine (CID 46998809) is N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine is Cc1ccsc1CN(CCN(C)C)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine?
The InChIKey is VFFIOQSNGMCMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3S/c1-13-6-9-24-15(13)12-23(8-7-22(2)3)11-14-4-5-16(21-10-14)17(18,19)20/h4-6,9-10H,7-8,11-12H2,1-3H3.
What are the key properties of N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine?
N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine has a molecular weight of 357.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-N'-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 46998809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).