2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid

C12H14F3NO2 — CID 63077158

IUPAC2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid
SMILESCCC(C)NC(C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3NO2/c1-3-6(2)16-11(12(17)18)7-4-8(13)10(15)9(14)5-7/h4-6,11,16H,3H2,1-2H3,(H,17,18)
InChIKeyYFSCYISWVFOMRU-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.62
Rot. Bonds5

About 2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid

2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid (PubChem CID 63077158) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid
PubChem CID63077158
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid
SMILESCCC(C)NC(C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3NO2/c1-3-6(2)16-11(12(17)18)7-4-8(13)10(15)9(14)5-7/h4-6,11,16H,3H2,1-2H3,(H,17,18)
InChIKeyYFSCYISWVFOMRU-UHFFFAOYSA-N
XLogP2.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
CID 114843756
2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 61024530
methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate
CID 81436887
2-anilino-2-(3,4,5-trifluorophenyl)acetic acid
CID 63076629
2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]amino]-2-phenylacetic acid
CID 62109350
2-(butan-2-ylamino)-2-(2,5-dimethylphenyl)acetic acid
CID 54977951
ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147745
methyl 2-(butan-2-ylamino)-2-(3,5-dimethoxyphenyl)acetate
CID 61024922
2-(cyclopentylamino)-2-(3,4,5-trifluorophenyl)acetic acid
CID 55148711
2-(butan-2-ylamino)-2-(2-ethylphenyl)acetic acid
CID 62414694
2-(butan-2-ylamino)-2-(3-fluorophenyl)acetamide
CID 61023640
2-(butan-2-ylamino)-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 54908281

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid?
The IUPAC name of 2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid (CID 63077158) is 2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid?
The canonical SMILES for 2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid is CCC(C)NC(C(=O)O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid?
The InChIKey is YFSCYISWVFOMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-6(2)16-11(12(17)18)7-4-8(13)10(15)9(14)5-7/h4-6,11,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid?
2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid has a molecular weight of 261.24 g/mol, XLogP of 2.62, 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-(3,4,5-trifluorophenyl)acetic acid is sourced from PubChem (CID 63077158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).