N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide

C9H13F2NO2 — CID 164638108

IUPACN-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide
SMILESC[C@H](NC(=O)C1CC(=O)C1)C(C)(F)F
InChIInChI=1S/C9H13F2NO2/c1-5(9(2,10)11)12-8(14)6-3-7(13)4-6/h5-6H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1
InChIKeyCTOFEVQWWIDOKJ-YFKPBYRVSA-N
MW205.20 g/mol
LogP1.13
Rot. Bonds3

About N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide

N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide (PubChem CID 164638108) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide
PubChem CID164638108
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC NameN-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide
SMILESC[C@H](NC(=O)C1CC(=O)C1)C(C)(F)F
InChIInChI=1S/C9H13F2NO2/c1-5(9(2,10)11)12-8(14)6-3-7(13)4-6/h5-6H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1
InChIKeyCTOFEVQWWIDOKJ-YFKPBYRVSA-N
XLogP1.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide?
The IUPAC name of N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide (CID 164638108) is N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide?
The canonical SMILES for N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide is C[C@H](NC(=O)C1CC(=O)C1)C(C)(F)F.
What is the InChIKey of N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide?
The InChIKey is CTOFEVQWWIDOKJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-5(9(2,10)11)12-8(14)6-3-7(13)4-6/h5-6H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1.
What are the key properties of N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide?
N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide has a molecular weight of 205.20 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-difluorobutan-2-yl]-3-oxocyclobutane-1-carboxamide is sourced from PubChem (CID 164638108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).