2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid

C16H22FNO2 — CID 106988135

IUPAC2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid
SMILESCC1(C)CCCCC1C(C(=O)O)c1cccc(F)c1N
InChIInChI=1S/C16H22FNO2/c1-16(2)9-4-3-7-11(16)13(15(19)20)10-6-5-8-12(17)14(10)18/h5-6,8,11,13H,3-4,7,9,18H2,1-2H3,(H,19,20)
InChIKeyZCIHWBSTEJXHHM-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.79
Rot. Bonds3

About 2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid

2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid (PubChem CID 106988135) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid
PubChem CID106988135
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid
SMILESCC1(C)CCCCC1C(C(=O)O)c1cccc(F)c1N
InChIInChI=1S/C16H22FNO2/c1-16(2)9-4-3-7-11(16)13(15(19)20)10-6-5-8-12(17)14(10)18/h5-6,8,11,13H,3-4,7,9,18H2,1-2H3,(H,19,20)
InChIKeyZCIHWBSTEJXHHM-UHFFFAOYSA-N
XLogP3.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid?
The IUPAC name of 2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid (CID 106988135) is 2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid.
What is the SMILES notation for 2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid?
The canonical SMILES for 2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid is CC1(C)CCCCC1C(C(=O)O)c1cccc(F)c1N.
What is the InChIKey of 2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid?
The InChIKey is ZCIHWBSTEJXHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-16(2)9-4-3-7-11(16)13(15(19)20)10-6-5-8-12(17)14(10)18/h5-6,8,11,13H,3-4,7,9,18H2,1-2H3,(H,19,20).
What are the key properties of 2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid?
2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid has a molecular weight of 279.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-fluorophenyl)-2-(2,2-dimethylcyclohexyl)acetic acid is sourced from PubChem (CID 106988135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).