2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine

C14H20F3N3 — CID 90212741

IUPAC2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine
SMILESCc1cc(CCC[C@H](C)N=C(N)N)cc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N3/c1-9-6-11(8-12(7-9)14(15,16)17)5-3-4-10(2)20-13(18)19/h6-8,10H,3-5H2,1-2H3,(H4,18,19,20)/t10-/m0/s1
InChIKeyXJULPEOUTNNINT-JTQLQIEISA-N
MW287.33 g/mol
LogP3.00
Rot. Bonds5

About 2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine

2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine (PubChem CID 90212741) has the molecular formula C14H20F3N3 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine.

Molecular Properties

Compound Name2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine
PubChem CID90212741
Molecular FormulaC14H20F3N3
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC Name2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine
SMILESCc1cc(CCC[C@H](C)N=C(N)N)cc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N3/c1-9-6-11(8-12(7-9)14(15,16)17)5-3-4-10(2)20-13(18)19/h6-8,10H,3-5H2,1-2H3,(H4,18,19,20)/t10-/m0/s1
InChIKeyXJULPEOUTNNINT-JTQLQIEISA-N
XLogP3.00
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine?
The IUPAC name of 2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine (CID 90212741) is 2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine.
What is the SMILES notation for 2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine?
The canonical SMILES for 2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine is Cc1cc(CCC[C@H](C)N=C(N)N)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine?
The InChIKey is XJULPEOUTNNINT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20F3N3/c1-9-6-11(8-12(7-9)14(15,16)17)5-3-4-10(2)20-13(18)19/h6-8,10H,3-5H2,1-2H3,(H4,18,19,20)/t10-/m0/s1.
What are the key properties of 2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine?
2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine has a molecular weight of 287.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine is sourced from PubChem (CID 90212741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).