2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)

C12H14F6N4O4 — CID 22010103

IUPAC2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1ccc(N=C(N)N)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N4.2C2HF3O2/c9-5-6-1-3-7(4-2-6)12-8(10)11;2*3-2(4,5)1(6)7/h1-4H,5,9H2,(H4,10,11,12);2*(H,6,7)
InChIKeyLSJDCROQPZSAIP-UHFFFAOYSA-N
MW392.26 g/mol
LogP1.32
Rot. Bonds2

About 2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)

2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22010103) has the molecular formula C12H14F6N4O4 and a molecular weight of 392.26 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID22010103
Molecular FormulaC12H14F6N4O4
Molecular Weight392.26 g/mol
Exact Mass392.09
IUPAC Name2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1ccc(N=C(N)N)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N4.2C2HF3O2/c9-5-6-1-3-7(4-2-6)12-8(10)11;2*3-2(4,5)1(6)7/h1-4H,5,9H2,(H4,10,11,12);2*(H,6,7)
InChIKeyLSJDCROQPZSAIP-UHFFFAOYSA-N
XLogP1.32
TPSA165.02 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

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2-[4-(aminomethyl)phenyl]-2-fluoropropanoic acid
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(4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid
CID 66644748
bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid
CID 175843343
2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 159968518
2-[4-(chloromethyl)phenyl]guanidine
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid) (CID 22010103) is 2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid) is NCc1ccc(N=C(N)N)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LSJDCROQPZSAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4.2C2HF3O2/c9-5-6-1-3-7(4-2-6)12-8(10)11;2*3-2(4,5)1(6)7/h1-4H,5,9H2,(H4,10,11,12);2*(H,6,7).
What are the key properties of 2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 392.26 g/mol, XLogP of 1.32, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22010103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).