2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide

C13H18F2N2O2 — CID 141264584

IUPAC2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=CC=C(CC(C)(F)F)CC1=O
InChIInChI=1S/C13H18F2N2O2/c1-3-10(12(16)19)17-6-4-5-9(7-11(17)18)8-13(2,14)15/h4-6,10H,3,7-8H2,1-2H3,(H2,16,19)
InChIKeyHVNJOZXYQARRLB-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.97
Rot. Bonds5

About 2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide

2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide (PubChem CID 141264584) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide.

Molecular Properties

Compound Name2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide
PubChem CID141264584
Molecular FormulaC13H18F2N2O2
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=CC=C(CC(C)(F)F)CC1=O
InChIInChI=1S/C13H18F2N2O2/c1-3-10(12(16)19)17-6-4-5-9(7-11(17)18)8-13(2,14)15/h4-6,10H,3,7-8H2,1-2H3,(H2,16,19)
InChIKeyHVNJOZXYQARRLB-UHFFFAOYSA-N
XLogP1.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 91413361
CID 91413361
CID 141264561
CID 141264561
CID 141264563
CID 141264563
CID 141264564
CID 141264564
CID 141264570
CID 141264570
CID 141264571
CID 141264571
CID 141264575
CID 141264575
CID 141264577
CID 141264577
CID 141264582
CID 141264582
CID 141264588
CID 141264588
CID 141264591
CID 141264591
CID 141264603
CID 141264603

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide?
The IUPAC name of 2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide (CID 141264584) is 2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide.
What is the SMILES notation for 2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide?
The canonical SMILES for 2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide is CCC(C(N)=O)N1C=CC=C(CC(C)(F)F)CC1=O.
What is the InChIKey of 2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide?
The InChIKey is HVNJOZXYQARRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-3-10(12(16)19)17-6-4-5-9(7-11(17)18)8-13(2,14)15/h4-6,10H,3,7-8H2,1-2H3,(H2,16,19).
What are the key properties of 2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide?
2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide has a molecular weight of 272.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide is sourced from PubChem (CID 141264584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).