3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid

C14H13BrF3NO2 — CID 76912670

IUPAC3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Br)cc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C14H13BrF3NO2/c15-10-3-1-9(2-6-13(20)21)12(7-10)19(11-4-5-11)8-14(16,17)18/h1-3,6-7,11H,4-5,8H2,(H,20,21)
InChIKeyDULIZXYRWKYKBE-UHFFFAOYSA-N
MW364.16 g/mol
LogP4.08
Rot. Bonds5

About 3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid

3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76912670) has the molecular formula C14H13BrF3NO2 and a molecular weight of 364.16 g/mol. Its IUPAC name is 3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
PubChem CID76912670
Molecular FormulaC14H13BrF3NO2
Molecular Weight364.16 g/mol
Exact Mass363.01
IUPAC Name3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Br)cc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C14H13BrF3NO2/c15-10-3-1-9(2-6-13(20)21)12(7-10)19(11-4-5-11)8-14(16,17)18/h1-3,6-7,11H,4-5,8H2,(H,20,21)
InChIKeyDULIZXYRWKYKBE-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (CID 76912670) is 3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(Br)cc1N(CC(F)(F)F)C1CC1.
What is the InChIKey of 3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is DULIZXYRWKYKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO2/c15-10-3-1-9(2-6-13(20)21)12(7-10)19(11-4-5-11)8-14(16,17)18/h1-3,6-7,11H,4-5,8H2,(H,20,21).
What are the key properties of 3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 364.16 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).