1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid

C14H13BrF3NO3 — CID 66606756

IUPAC1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid
SMILESNC(=O)C(Cc1cc(C(F)(F)F)ccc1Br)C1(C(=O)O)CC1
InChIInChI=1S/C14H13BrF3NO3/c15-10-2-1-8(14(16,17)18)5-7(10)6-9(11(19)20)13(3-4-13)12(21)22/h1-2,5,9H,3-4,6H2,(H2,19,20)(H,21,22)
InChIKeyHWLIYUQMRGQRNM-UHFFFAOYSA-N
MW380.16 g/mol
LogP2.98
Rot. Bonds5

About 1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid

1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 66606756) has the molecular formula C14H13BrF3NO3 and a molecular weight of 380.16 g/mol. Its IUPAC name is 1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid
PubChem CID66606756
Molecular FormulaC14H13BrF3NO3
Molecular Weight380.16 g/mol
Exact Mass379.00
IUPAC Name1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid
SMILESNC(=O)C(Cc1cc(C(F)(F)F)ccc1Br)C1(C(=O)O)CC1
InChIInChI=1S/C14H13BrF3NO3/c15-10-2-1-8(14(16,17)18)5-7(10)6-9(11(19)20)13(3-4-13)12(21)22/h1-2,5,9H,3-4,6H2,(H2,19,20)(H,21,22)
InChIKeyHWLIYUQMRGQRNM-UHFFFAOYSA-N
XLogP2.98
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid (CID 66606756) is 1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid is NC(=O)C(Cc1cc(C(F)(F)F)ccc1Br)C1(C(=O)O)CC1.
What is the InChIKey of 1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is HWLIYUQMRGQRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO3/c15-10-2-1-8(14(16,17)18)5-7(10)6-9(11(19)20)13(3-4-13)12(21)22/h1-2,5,9H,3-4,6H2,(H2,19,20)(H,21,22).
What are the key properties of 1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid?
1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 380.16 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66606756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).