7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid

C12H16FNO2 — CID 139312079

IUPAC7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCC1=C(N)C(C(=O)O)=CC=C(C(C)(C)F)C1
InChIInChI=1S/C12H16FNO2/c1-7-6-8(12(2,3)13)4-5-9(10(7)14)11(15)16/h4-5H,6,14H2,1-3H3,(H,15,16)
InChIKeyDAFTZMGSMCCWJH-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.31
Rot. Bonds2

About 7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid

7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 139312079) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID139312079
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCC1=C(N)C(C(=O)O)=CC=C(C(C)(C)F)C1
InChIInChI=1S/C12H16FNO2/c1-7-6-8(12(2,3)13)4-5-9(10(7)14)11(15)16/h4-5H,6,14H2,1-3H3,(H,15,16)
InChIKeyDAFTZMGSMCCWJH-UHFFFAOYSA-N
XLogP2.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of 7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid (CID 139312079) is 7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for 7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for 7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid is CC1=C(N)C(C(=O)O)=CC=C(C(C)(C)F)C1.
What is the InChIKey of 7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is DAFTZMGSMCCWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-7-6-8(12(2,3)13)4-5-9(10(7)14)11(15)16/h4-5H,6,14H2,1-3H3,(H,15,16).
What are the key properties of 7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid?
7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 225.26 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 139312079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).