2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid

C12H15ClFNO2 — CID 114843756

IUPAC2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
SMILESCCC(C)NC(C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-7(2)15-11(12(16)17)9-5-4-8(13)6-10(9)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)
InChIKeyNJUBLXCXQFNPHX-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.99
Rot. Bonds5

About 2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid

2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid (PubChem CID 114843756) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
PubChem CID114843756
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
SMILESCCC(C)NC(C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-7(2)15-11(12(16)17)9-5-4-8(13)6-10(9)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)
InChIKeyNJUBLXCXQFNPHX-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid
CID 63077158
2-(butan-2-ylamino)-2-(2-ethylphenyl)acetic acid
CID 62414694
1-butan-2-yl-4-chloro-2-fluorobenzene
CID 54159004
2-(2-azidoethylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
CID 114843792
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
bis((2R)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid);bis((2S)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid)
CID 139124387
2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843576
2-(2-bromo-5-chlorophenyl)-2-(propan-2-ylamino)acetic acid
CID 66155862
4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 114859613
2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 114843727
2-(4-chloro-2-fluorophenyl)pentan-3-one;N-methylethanamine
CID 143606922
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid?
The IUPAC name of 2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid (CID 114843756) is 2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid?
The canonical SMILES for 2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid is CCC(C)NC(C(=O)O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid?
The InChIKey is NJUBLXCXQFNPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-7(2)15-11(12(16)17)9-5-4-8(13)6-10(9)14/h4-7,11,15H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid?
2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid has a molecular weight of 259.71 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid is sourced from PubChem (CID 114843756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).