1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine

C10H12ClF3N4 — CID 116515184

IUPAC1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine
SMILESCC/N=C(\NN)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H12ClF3N4/c1-2-16-9(18-15)17-8-4-3-6(5-7(8)11)10(12,13)14/h3-5H,2,15H2,1H3,(H2,16,17,18)
InChIKeyDXPYIJKVZMNCKY-UHFFFAOYSA-N
MW280.68 g/mol
LogP2.61
Rot. Bonds2

About 1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine

1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine (PubChem CID 116515184) has the molecular formula C10H12ClF3N4 and a molecular weight of 280.68 g/mol. Its IUPAC name is 1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine.

Molecular Properties

Compound Name1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine
PubChem CID116515184
Molecular FormulaC10H12ClF3N4
Molecular Weight280.68 g/mol
Exact Mass280.07
IUPAC Name1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine
SMILESCC/N=C(\NN)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H12ClF3N4/c1-2-16-9(18-15)17-8-4-3-6(5-7(8)11)10(12,13)14/h3-5H,2,15H2,1H3,(H2,16,17,18)
InChIKeyDXPYIJKVZMNCKY-UHFFFAOYSA-N
XLogP2.61
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine
CID 63667290
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-ethylguanidine
CID 62379619
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]pentan-3-ol
CID 114493143
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethylbenzamide
CID 17102278
N-[2-chloro-4-(trifluoromethyl)phenyl]-3-(ethylamino)butanamide
CID 62838644
N-[2-chloro-4-(trifluoromethyl)phenyl]hydroxylamine
CID 54381375
2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
CID 63669300
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 43707417
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
4-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
CID 60723512

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine?
The IUPAC name of 1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine (CID 116515184) is 1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine.
What is the SMILES notation for 1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine?
The canonical SMILES for 1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine is CC/N=C(\NN)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine?
The InChIKey is DXPYIJKVZMNCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N4/c1-2-16-9(18-15)17-8-4-3-6(5-7(8)11)10(12,13)14/h3-5H,2,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine?
1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine has a molecular weight of 280.68 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethylguanidine is sourced from PubChem (CID 116515184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).