1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine

C12H16ClF3N4 — CID 116701070

IUPAC1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine
SMILESCCCC/N=C(\NN)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16ClF3N4/c1-2-3-4-18-11(20-17)19-10-6-8(12(14,15)16)5-9(13)7-10/h5-7H,2-4,17H2,1H3,(H2,18,19,20)
InChIKeyQTHTUTRAVQJJBE-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.39
Rot. Bonds4

About 1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine

1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine (PubChem CID 116701070) has the molecular formula C12H16ClF3N4 and a molecular weight of 308.74 g/mol. Its IUPAC name is 1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine
PubChem CID116701070
Molecular FormulaC12H16ClF3N4
Molecular Weight308.74 g/mol
Exact Mass308.10
IUPAC Name1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine
SMILESCCCC/N=C(\NN)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16ClF3N4/c1-2-3-4-18-11(20-17)19-10-6-8(12(14,15)16)5-9(13)7-10/h5-7H,2-4,17H2,1H3,(H2,18,19,20)
InChIKeyQTHTUTRAVQJJBE-UHFFFAOYSA-N
XLogP3.39
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine
CID 116701068
1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine
CID 116511775
1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 116511680
3-chloro-N-nonyl-5-(trifluoromethyl)aniline
CID 116699553
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 116699866
(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754
1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
CID 116511366
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
1-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)guanidine
CID 116515414
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 116699767
3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline
CID 116698988
1-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116511292

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine (CID 116701070) is 1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine is CCCC/N=C(\NN)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine?
The InChIKey is QTHTUTRAVQJJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4/c1-2-3-4-18-11(20-17)19-10-6-8(12(14,15)16)5-9(13)7-10/h5-7H,2-4,17H2,1H3,(H2,18,19,20).
What are the key properties of 1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine?
1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine has a molecular weight of 308.74 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butyl-3-[3-chloro-5-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 116701070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).