2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid

C13H16F3NO3 — CID 61024530

IUPAC2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESCCC(C)NC(C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-3-8(2)17-11(12(18)19)9-4-6-10(7-5-9)20-13(14,15)16/h4-8,11,17H,3H2,1-2H3,(H,18,19)
InChIKeyPBUFDBHFWSOMOW-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.10
Rot. Bonds6

About 2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid

2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 61024530) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid
PubChem CID61024530
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESCCC(C)NC(C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-3-8(2)17-11(12(18)19)9-4-6-10(7-5-9)20-13(14,15)16/h4-8,11,17H,3H2,1-2H3,(H,18,19)
InChIKeyPBUFDBHFWSOMOW-UHFFFAOYSA-N
XLogP3.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butan-2-amine
CID 43190319
2-acetamido-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 63703455
(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
2-(butan-2-ylamino)-2-(3,4,5-trifluorophenyl)acetic acid
CID 63077158
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]amino]-2-phenylacetic acid
CID 62109350
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 103377943
2-(1-hydroxybutan-2-ylamino)-2-(4-methoxyphenyl)acetic acid
CID 82344775
tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 131742365

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid (CID 61024530) is 2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid is CCC(C)NC(C(=O)O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is PBUFDBHFWSOMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-3-8(2)17-11(12(18)19)9-4-6-10(7-5-9)20-13(14,15)16/h4-8,11,17H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 291.27 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 61024530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).