(2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine

C19H20F6N2 — CID 102414149

IUPAC(2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine
SMILESCC(C)[C@H](N)C(N)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F6N2/c1-11(2)16(26)17(27,12-3-7-14(8-4-12)18(20,21)22)13-5-9-15(10-6-13)19(23,24)25/h3-11,16H,26-27H2,1-2H3/t16-/m0/s1
InChIKeyZDYQYUWYLLYDFI-INIZCTEOSA-N
MW390.37 g/mol
LogP4.91
Rot. Bonds4

About (2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine

(2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine (PubChem CID 102414149) has the molecular formula C19H20F6N2 and a molecular weight of 390.37 g/mol. Its IUPAC name is (2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine
PubChem CID102414149
Molecular FormulaC19H20F6N2
Molecular Weight390.37 g/mol
Exact Mass390.15
IUPAC Name(2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine
SMILESCC(C)[C@H](N)C(N)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F6N2/c1-11(2)16(26)17(27,12-3-7-14(8-4-12)18(20,21)22)13-5-9-15(10-6-13)19(23,24)25/h3-11,16H,26-27H2,1-2H3/t16-/m0/s1
InChIKeyZDYQYUWYLLYDFI-INIZCTEOSA-N
XLogP4.91
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The IUPAC name of (2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine (CID 102414149) is (2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine.
What is the SMILES notation for (2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The canonical SMILES for (2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine is CC(C)[C@H](N)C(N)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The InChIKey is ZDYQYUWYLLYDFI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F6N2/c1-11(2)16(26)17(27,12-3-7-14(8-4-12)18(20,21)22)13-5-9-15(10-6-13)19(23,24)25/h3-11,16H,26-27H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine?
(2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine has a molecular weight of 390.37 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1,1-bis[4-(trifluoromethyl)phenyl]butane-1,2-diamine is sourced from PubChem (CID 102414149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).