(2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid

C9H8F5NO2 — CID 68972014

IUPAC(2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H7F2N.C2HF3O2/c8-6-2-1-5(4-10)7(9)3-6;3-2(4,5)1(6)7/h1-3H,4,10H2;(H,6,7)
InChIKeyJOEGRWBZHHZJSR-UHFFFAOYSA-N
MW257.16 g/mol
LogP2.06
Rot. Bonds1

About (2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid

(2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 68972014) has the molecular formula C9H8F5NO2 and a molecular weight of 257.16 g/mol. Its IUPAC name is (2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID68972014
Molecular FormulaC9H8F5NO2
Molecular Weight257.16 g/mol
Exact Mass257.05
IUPAC Name(2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H7F2N.C2HF3O2/c8-6-2-1-5(4-10)7(9)3-6;3-2(4,5)1(6)7/h1-3H,4,10H2;(H,6,7)
InChIKeyJOEGRWBZHHZJSR-UHFFFAOYSA-N
XLogP2.06
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid (CID 68972014) is (2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid is NCc1ccc(F)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of (2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JOEGRWBZHHZJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N.C2HF3O2/c8-6-2-1-5(4-10)7(9)3-6;3-2(4,5)1(6)7/h1-3H,4,10H2;(H,6,7).
What are the key properties of (2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid?
(2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 257.16 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68972014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).