cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid

C18H19F5N4O2 — CID 89497235

IUPACcyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1ncc(Nc2c(F)cccc2C(F)(F)F)cc1F.NC1CC1
InChIInChI=1S/C15H12F5N3O2.C3H7N/c1-7(22-14(24)25)12-11(17)5-8(6-21-12)23-13-9(15(18,19)20)3-2-4-10(13)16;4-3-1-2-3/h2-7,22-23H,1H3,(H,24,25);3H,1-2,4H2
InChIKeyHAEYDUFUVCBZHS-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.56
Rot. Bonds4

About cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid

cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid (PubChem CID 89497235) has the molecular formula C18H19F5N4O2 and a molecular weight of 418.37 g/mol. Its IUPAC name is cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid.

Molecular Properties

Compound Namecyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid
PubChem CID89497235
Molecular FormulaC18H19F5N4O2
Molecular Weight418.37 g/mol
Exact Mass418.14
IUPAC Namecyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1ncc(Nc2c(F)cccc2C(F)(F)F)cc1F.NC1CC1
InChIInChI=1S/C15H12F5N3O2.C3H7N/c1-7(22-14(24)25)12-11(17)5-8(6-21-12)23-13-9(15(18,19)20)3-2-4-10(13)16;4-3-1-2-3/h2-7,22-23H,1H3,(H,24,25);3H,1-2,4H2
InChIKeyHAEYDUFUVCBZHS-UHFFFAOYSA-N
XLogP4.56
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid?
The IUPAC name of cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid (CID 89497235) is cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid.
What is the SMILES notation for cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid?
The canonical SMILES for cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid is CC(NC(=O)O)c1ncc(Nc2c(F)cccc2C(F)(F)F)cc1F.NC1CC1.
What is the InChIKey of cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid?
The InChIKey is HAEYDUFUVCBZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N3O2.C3H7N/c1-7(22-14(24)25)12-11(17)5-8(6-21-12)23-13-9(15(18,19)20)3-2-4-10(13)16;4-3-1-2-3/h2-7,22-23H,1H3,(H,24,25);3H,1-2,4H2.
What are the key properties of cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid?
cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid has a molecular weight of 418.37 g/mol, XLogP of 4.56, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanamine;1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamic acid is sourced from PubChem (CID 89497235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).