[4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone

C14H10BrClF3N3O2 — CID 176541870

IUPAC[4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone
SMILESCC1C(=C=O)NCCN1c1nc2c(C(F)(F)F)c(Cl)cc(Br)c2o1
InChIInChI=1S/C14H10BrClF3N3O2/c1-6-9(5-23)20-2-3-22(6)13-21-11-10(14(17,18)19)8(16)4-7(15)12(11)24-13/h4,6,20H,2-3H2,1H3
InChIKeyRQDVOOVFEDJLLH-UHFFFAOYSA-N
MW424.60 g/mol
LogP3.78
Rot. Bonds1

About [4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone

[4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone (PubChem CID 176541870) has the molecular formula C14H10BrClF3N3O2 and a molecular weight of 424.60 g/mol. Its IUPAC name is [4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone
PubChem CID176541870
Molecular FormulaC14H10BrClF3N3O2
Molecular Weight424.60 g/mol
Exact Mass422.96
IUPAC Name[4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone
SMILESCC1C(=C=O)NCCN1c1nc2c(C(F)(F)F)c(Cl)cc(Br)c2o1
InChIInChI=1S/C14H10BrClF3N3O2/c1-6-9(5-23)20-2-3-22(6)13-21-11-10(14(17,18)19)8(16)4-7(15)12(11)24-13/h4,6,20H,2-3H2,1H3
InChIKeyRQDVOOVFEDJLLH-UHFFFAOYSA-N
XLogP3.78
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone?
The IUPAC name of [4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone (CID 176541870) is [4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone.
What is the SMILES notation for [4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone?
The canonical SMILES for [4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone is CC1C(=C=O)NCCN1c1nc2c(C(F)(F)F)c(Cl)cc(Br)c2o1.
What is the InChIKey of [4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone?
The InChIKey is RQDVOOVFEDJLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF3N3O2/c1-6-9(5-23)20-2-3-22(6)13-21-11-10(14(17,18)19)8(16)4-7(15)12(11)24-13/h4,6,20H,2-3H2,1H3.
What are the key properties of [4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone?
[4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone has a molecular weight of 424.60 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-bromo-5-chloro-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazin-2-ylidene]methanone is sourced from PubChem (CID 176541870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).