tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid

C12H19F3N2O3 — CID 90218423

IUPACtert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(C(=O)NCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-10(2,3)17(9(19)20)11(4-5-11)8(18)16-7-6-12(13,14)15/h4-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyKCIVHVHAKQIGJS-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid

tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid (PubChem CID 90218423) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid
PubChem CID90218423
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nametert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(C(=O)NCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-10(2,3)17(9(19)20)11(4-5-11)8(18)16-7-6-12(13,14)15/h4-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyKCIVHVHAKQIGJS-UHFFFAOYSA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid?
The IUPAC name of tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid (CID 90218423) is tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(C(=O)NCCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid?
The InChIKey is KCIVHVHAKQIGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-10(2,3)17(9(19)20)11(4-5-11)8(18)16-7-6-12(13,14)15/h4-7H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid?
tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid has a molecular weight of 296.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid is sourced from PubChem (CID 90218423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).