N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide

C12H19FN2O — CID 145077823

IUPACN-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide
SMILESC[C@@H](CN)NC(=O)CCC1=C(F)CCC=C1
InChIInChI=1S/C12H19FN2O/c1-9(8-14)15-12(16)7-6-10-4-2-3-5-11(10)13/h2,4,9H,3,5-8,14H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyASIHXXIKFBYQAP-VIFPVBQESA-N
MW226.29 g/mol
LogP1.80
Rot. Bonds5

About N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide

N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide (PubChem CID 145077823) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide
PubChem CID145077823
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide
SMILESC[C@@H](CN)NC(=O)CCC1=C(F)CCC=C1
InChIInChI=1S/C12H19FN2O/c1-9(8-14)15-12(16)7-6-10-4-2-3-5-11(10)13/h2,4,9H,3,5-8,14H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyASIHXXIKFBYQAP-VIFPVBQESA-N
XLogP1.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide (CID 145077823) is N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide is C[C@@H](CN)NC(=O)CCC1=C(F)CCC=C1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide?
The InChIKey is ASIHXXIKFBYQAP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19FN2O/c1-9(8-14)15-12(16)7-6-10-4-2-3-5-11(10)13/h2,4,9H,3,5-8,14H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide?
N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide has a molecular weight of 226.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide is sourced from PubChem (CID 145077823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).