2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid

C12H16FNO2 — CID 82287570

IUPAC2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid
SMILESCCC(C)Nc1cccc(F)c1CC(=O)O
InChIInChI=1S/C12H16FNO2/c1-3-8(2)14-11-6-4-5-10(13)9(11)7-12(15)16/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyDCUYPEAGTXJLMD-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.66
Rot. Bonds5

About 2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid

2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid (PubChem CID 82287570) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid
PubChem CID82287570
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid
SMILESCCC(C)Nc1cccc(F)c1CC(=O)O
InChIInChI=1S/C12H16FNO2/c1-3-8(2)14-11-6-4-5-10(13)9(11)7-12(15)16/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyDCUYPEAGTXJLMD-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-fluoro-6-(propan-2-ylamino)phenyl]acetic acid
CID 82284132
2-[2-fluoro-6-(methylamino)phenyl]acetic acid
CID 82280939
2-[2-[2-(dimethylamino)ethylamino]-6-fluorophenyl]acetic acid
CID 95454787
2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
2-[2-(dimethylamino)-6-fluorophenyl]acetic acid
CID 19899901
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
CID 79511012
2-(2-acetyl-6-fluorophenyl)acetic acid
CID 121231894
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
CID 79511640

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid (CID 82287570) is 2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid is CCC(C)Nc1cccc(F)c1CC(=O)O.
What is the InChIKey of 2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid?
The InChIKey is DCUYPEAGTXJLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-3-8(2)14-11-6-4-5-10(13)9(11)7-12(15)16/h4-6,8,14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid?
2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid has a molecular weight of 225.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid is sourced from PubChem (CID 82287570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).