N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide

C12H21F2NO — CID 89352169

IUPACN-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide
SMILESC=C(C(=O)N(CCC)CCC(F)F)C(C)C
InChIInChI=1S/C12H21F2NO/c1-5-7-15(8-6-11(13)14)12(16)10(4)9(2)3/h9,11H,4-8H2,1-3H3
InChIKeyMSBPDHFMVFDKLJ-UHFFFAOYSA-N
MW233.30 g/mol
LogP3.09
Rot. Bonds7

About N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide

N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide (PubChem CID 89352169) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide.

Molecular Properties

Compound NameN-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide
PubChem CID89352169
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC NameN-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide
SMILESC=C(C(=O)N(CCC)CCC(F)F)C(C)C
InChIInChI=1S/C12H21F2NO/c1-5-7-15(8-6-11(13)14)12(16)10(4)9(2)3/h9,11H,4-8H2,1-3H3
InChIKeyMSBPDHFMVFDKLJ-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide?
The IUPAC name of N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide (CID 89352169) is N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide.
What is the SMILES notation for N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide?
The canonical SMILES for N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide is C=C(C(=O)N(CCC)CCC(F)F)C(C)C.
What is the InChIKey of N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide?
The InChIKey is MSBPDHFMVFDKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-5-7-15(8-6-11(13)14)12(16)10(4)9(2)3/h9,11H,4-8H2,1-3H3.
What are the key properties of N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide?
N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide has a molecular weight of 233.30 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide is sourced from PubChem (CID 89352169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).