(1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

C18H18F6N2 — CID 7018190

IUPAC(1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCN[C@@H](c1cccc(C(F)(F)F)c1)[C@@H](NC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F6N2/c1-25-15(11-5-3-7-13(9-11)17(19,20)21)16(26-2)12-6-4-8-14(10-12)18(22,23)24/h3-10,15-16,25-26H,1-2H3/t15-,16-/m0/s1
InChIKeySBGOGHODWUZHIY-HOTGVXAUSA-N
MW376.34 g/mol
LogP4.95
Rot. Bonds5

About (1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

(1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 7018190) has the molecular formula C18H18F6N2 and a molecular weight of 376.34 g/mol. Its IUPAC name is (1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID7018190
Molecular FormulaC18H18F6N2
Molecular Weight376.34 g/mol
Exact Mass376.14
IUPAC Name(1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCN[C@@H](c1cccc(C(F)(F)F)c1)[C@@H](NC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F6N2/c1-25-15(11-5-3-7-13(9-11)17(19,20)21)16(26-2)12-6-4-8-14(10-12)18(22,23)24/h3-10,15-16,25-26H,1-2H3/t15-,16-/m0/s1
InChIKeySBGOGHODWUZHIY-HOTGVXAUSA-N
XLogP4.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of (1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 7018190) is (1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for (1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for (1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is CN[C@@H](c1cccc(C(F)(F)F)c1)[C@@H](NC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is SBGOGHODWUZHIY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18F6N2/c1-25-15(11-5-3-7-13(9-11)17(19,20)21)16(26-2)12-6-4-8-14(10-12)18(22,23)24/h3-10,15-16,25-26H,1-2H3/t15-,16-/m0/s1.
What are the key properties of (1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
(1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 376.34 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 7018190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).