2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid

C11H15F2NO2 — CID 154195661

IUPAC2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid
SMILESCCC(N)(CC1=CCC(F)(F)C=C1)C(=O)O
InChIInChI=1S/C11H15F2NO2/c1-2-10(14,9(15)16)7-8-3-5-11(12,13)6-4-8/h3-5H,2,6-7,14H2,1H3,(H,15,16)
InChIKeyKNKYGEBXPBKMCS-UHFFFAOYSA-N
MW231.24 g/mol
LogP2.09
Rot. Bonds4

About 2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid

2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid (PubChem CID 154195661) has the molecular formula C11H15F2NO2 and a molecular weight of 231.24 g/mol. Its IUPAC name is 2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid
PubChem CID154195661
Molecular FormulaC11H15F2NO2
Molecular Weight231.24 g/mol
Exact Mass231.11
IUPAC Name2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid
SMILESCCC(N)(CC1=CCC(F)(F)C=C1)C(=O)O
InChIInChI=1S/C11H15F2NO2/c1-2-10(14,9(15)16)7-8-3-5-11(12,13)6-4-8/h3-5H,2,6-7,14H2,1H3,(H,15,16)
InChIKeyKNKYGEBXPBKMCS-UHFFFAOYSA-N
XLogP2.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid?
The IUPAC name of 2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid (CID 154195661) is 2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid.
What is the SMILES notation for 2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid?
The canonical SMILES for 2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid is CCC(N)(CC1=CCC(F)(F)C=C1)C(=O)O.
What is the InChIKey of 2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid?
The InChIKey is KNKYGEBXPBKMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2/c1-2-10(14,9(15)16)7-8-3-5-11(12,13)6-4-8/h3-5H,2,6-7,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid?
2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid has a molecular weight of 231.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl]butanoic acid is sourced from PubChem (CID 154195661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).