2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid

C13H12F3NO4 — CID 107104778

IUPAC2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
SMILESO=CN(C1CC1)C(C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)21-10-3-1-2-8(6-10)11(12(19)20)17(7-18)9-4-5-9/h1-3,6-7,9,11H,4-5H2,(H,19,20)
InChIKeyNKYBYKMATGYTHX-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.33
Rot. Bonds6

About 2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid

2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 107104778) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
PubChem CID107104778
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
SMILESO=CN(C1CC1)C(C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)21-10-3-1-2-8(6-10)11(12(19)20)17(7-18)9-4-5-9/h1-3,6-7,9,11H,4-5H2,(H,19,20)
InChIKeyNKYBYKMATGYTHX-UHFFFAOYSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl(formyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 63687810
2-[cyclopropyl(formyl)amino]-2-(3-methoxyphenyl)acetic acid
CID 63689483
2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104777
2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104773
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
2-[cyclopropyl(formyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 63688559
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal
CID 107105425
2-(cyclopropylmethylamino)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104719
2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 174512632
2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde
CID 143482723

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid (CID 107104778) is 2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid is O=CN(C1CC1)C(C(=O)O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is NKYBYKMATGYTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c14-13(15,16)21-10-3-1-2-8(6-10)11(12(19)20)17(7-18)9-4-5-9/h1-3,6-7,9,11H,4-5H2,(H,19,20).
What are the key properties of 2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 303.24 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 107104778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).