4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid

C14H10BrClF4N4O2 — CID 122602034

IUPAC4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C14H10BrClF4N4O2/c15-8-7(16)5-6-10(9(8)17)21-12(14(18,19)20)22-11(6)23-1-3-24(4-2-23)13(25)26/h5H,1-4H2,(H,25,26)
InChIKeyMFOBZVMTMVBSJG-UHFFFAOYSA-N
MW457.61 g/mol
LogP4.00
Rot. Bonds1

About 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid

4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 122602034) has the molecular formula C14H10BrClF4N4O2 and a molecular weight of 457.61 g/mol. Its IUPAC name is 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID122602034
Molecular FormulaC14H10BrClF4N4O2
Molecular Weight457.61 g/mol
Exact Mass455.96
IUPAC Name4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C14H10BrClF4N4O2/c15-8-7(16)5-6-10(9(8)17)21-12(14(18,19)20)22-11(6)23-1-3-24(4-2-23)13(25)26/h5H,1-4H2,(H,25,26)
InChIKeyMFOBZVMTMVBSJG-UHFFFAOYSA-N
XLogP4.00
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
1-(4-(7-Bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010120
4-[7-Bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010132
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
4-(7-Bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010162
tert-Butyl 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010195
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
Tert-butyl 4-(7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl) quinazolin-4-yl)piperazine-1-carboxylate
CID 118010254
7-Bromo-4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloro-8-fluoroquinazoline-2-carboxylic acid
CID 118010267
4-[7-Bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010322
4-(7-Bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010325
4-[7-Bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010347

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 122602034) is 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is MFOBZVMTMVBSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF4N4O2/c15-8-7(16)5-6-10(9(8)17)21-12(14(18,19)20)22-11(6)23-1-3-24(4-2-23)13(25)26/h5H,1-4H2,(H,25,26).
What are the key properties of 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 457.61 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122602034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).