1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine

C9H9ClF3N3 — CID 62379408

IUPAC1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C9H9ClF3N3/c1-15-8(14)16-7-5(9(11,12)13)3-2-4-6(7)10/h2-4H,1H3,(H3,14,15,16)
InChIKeyJJSCTPQUDQCPAJ-UHFFFAOYSA-N
MW251.64 g/mol
LogP2.72
Rot. Bonds1

About 1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine

1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine (PubChem CID 62379408) has the molecular formula C9H9ClF3N3 and a molecular weight of 251.64 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine
PubChem CID62379408
Molecular FormulaC9H9ClF3N3
Molecular Weight251.64 g/mol
Exact Mass251.04
IUPAC Name1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C9H9ClF3N3/c1-15-8(14)16-7-5(9(11,12)13)3-2-4-6(7)10/h2-4H,1H3,(H3,14,15,16)
InChIKeyJJSCTPQUDQCPAJ-UHFFFAOYSA-N
XLogP2.72
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.64
LogP ≤ 52.72
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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Related Compounds

2-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 61266948
1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea
CID 43164115
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
CID 82813361
(1E)-1-[amino-(2-chloro-6-fluoroanilino)methylidene]-2-methylguanidine
CID 20543679
1-chloro-2-[2-chloro-6-(trifluoromethyl)phenyl]hydrazine
CID 19596425
1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine
CID 116510402
3-[2-chloro-6-(trifluoromethyl)anilino]propanamide
CID 43152515
2-(aminomethyl)-N-[2-chloro-6-(trifluoromethyl)phenyl]butanamide
CID 65225587
4-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542320
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414844
4-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 43643197

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine (CID 62379408) is 1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine is C/N=C(\N)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine?
The InChIKey is JJSCTPQUDQCPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3/c1-15-8(14)16-7-5(9(11,12)13)3-2-4-6(7)10/h2-4H,1H3,(H3,14,15,16).
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine?
1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine has a molecular weight of 251.64 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine is sourced from PubChem (CID 62379408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).