3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid

C12H11BrF3NO2 — CID 129137215

IUPAC3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(C=C2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10BrN.C2HF3O2/c11-10-3-1-8(2-4-10)5-9-6-12-7-9;3-2(4,5)1(6)7/h1-5,12H,6-7H2;(H,6,7)
InChIKeyBOMIZXXSKRYJPN-UHFFFAOYSA-N
MW338.12 g/mol
LogP3.07
Rot. Bonds1

About 3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid

3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid (PubChem CID 129137215) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid
PubChem CID129137215
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Name3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(C=C2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10BrN.C2HF3O2/c11-10-3-1-8(2-4-10)5-9-6-12-7-9;3-2(4,5)1(6)7/h1-5,12H,6-7H2;(H,6,7)
InChIKeyBOMIZXXSKRYJPN-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid (CID 129137215) is 3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid is Brc1ccc(C=C2CNC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is BOMIZXXSKRYJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN.C2HF3O2/c11-10-3-1-8(2-4-10)5-9-6-12-7-9;3-2(4,5)1(6)7/h1-5,12H,6-7H2;(H,6,7).
What are the key properties of 3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid?
3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 338.12 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129137215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).