4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

C16H14F7N3O4 — CID 162330923

IUPAC4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1ccc(Cc2ccnc(N)c2)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12FN3.2C2HF3O2/c13-11-7-10(14)2-1-9(11)5-8-3-4-16-12(15)6-8;2*3-2(4,5)1(6)7/h1-4,6-7H,5,14H2,(H2,15,16);2*(H,6,7)
InChIKeyWXTCUJZMJSIGTE-UHFFFAOYSA-N
MW445.29 g/mol
LogP3.24
Rot. Bonds2

About 4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162330923) has the molecular formula C16H14F7N3O4 and a molecular weight of 445.29 g/mol. Its IUPAC name is 4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID162330923
Molecular FormulaC16H14F7N3O4
Molecular Weight445.29 g/mol
Exact Mass445.09
IUPAC Name4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1ccc(Cc2ccnc(N)c2)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12FN3.2C2HF3O2/c13-11-7-10(14)2-1-9(11)5-8-3-4-16-12(15)6-8;2*3-2(4,5)1(6)7/h1-4,6-7H,5,14H2,(H2,15,16);2*(H,6,7)
InChIKeyWXTCUJZMJSIGTE-UHFFFAOYSA-N
XLogP3.24
TPSA139.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 162330923) is 4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is Nc1ccc(Cc2ccnc(N)c2)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WXTCUJZMJSIGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3.2C2HF3O2/c13-11-7-10(14)2-1-9(11)5-8-3-4-16-12(15)6-8;2*3-2(4,5)1(6)7/h1-4,6-7H,5,14H2,(H2,15,16);2*(H,6,7).
What are the key properties of 4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 445.29 g/mol, XLogP of 3.24, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-fluorophenyl)methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162330923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).